mirror of
https://github.com/LCPQ/QUESTDB_website.git
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465 lines
16 KiB
HTML
465 lines
16 KiB
HTML
---
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title: "Multiple dataset"
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date: 2019-09-27 16:41
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draft: false
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---
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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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<script src="/js/data.js" type="text/javascript"></script>
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<script src="/js/loadAllData.js" type="text/javascript"></script>
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<script src="/js/getFullDataPath.js" type="text/javascript"></script>
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<script src="/js/getTextFromFile.js" type="text/javascript"></script>
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<script src="/js/trueTypeOf.js" type="text/javascript"></script>
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<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>
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<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"
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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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window.onload = async () => {
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const LatexInline = ['\\(', '\\)']
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var cbextl = $("#cb_exTypeList")
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var allc = $("#AllowList:last-child")
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for (const [name, value] of excitationTypes.All) {
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var description = null
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switch (Number(value)) {
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case Number(excitationTypes.VALENCE):
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description = name.toLowerCase()
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break;
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case Number(excitationTypes.RYDBERG):
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const word = name
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description = word.charAt(0).toUpperCase() + word.substring(1).toLowerCase()
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break;
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case Number(excitationTypes.Singulet):
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description = name.toLowerCase()
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break;
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case Number(excitationTypes.Doublet):
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description = name.toLowerCase()
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break;
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default:
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description = null;
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break;
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}
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$("<li/>").text(LatexInline[0] + value.LaTeX + LatexInline[1] + (description == null ? '' : ": " + description)).insertBefore(allc)
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var cbli = $("<li/>")
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$("<input/>", { type: "checkbox", id: "cb_" + name, name: name, value: Number(value) }).change(nestedCheckbox_change).appendTo(cbli);
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$('<label />', { 'for': 'cb_' + name, text: LatexInline[0] + value.LaTeX + LatexInline[1] }).appendTo(cbli);
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cbextl.append(cbli);
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}
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await MathJax.typesetPromise();
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delete (cbextl)
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delete (allc)
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window.doiCache = new DOICache()
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$('#form_dat > fieldset > input[type=radio]').on('change', async function (event) {
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processingIndicator.isActive = true
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$("#Geom_th,#GSGeom_th,#ESGeom_th").each(function () {
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$(this).attr("hidden", true)
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})
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var result = $(this).val();
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var proms = [];
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switch (result) {
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case "abs":
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proms = getAbsFilesName().map((f) => AbsDataFile.loadAsync(f));
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$("#Geom_th").attr("hidden", false)
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break;
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case "fluo":
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proms = getFluoFilesName().map((f) => FluoDataFile.loadAsync(f));
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$("#Geom_th").attr("hidden", false)
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break;
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case "zpe":
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proms = getZPEFilesName().map((f) => ZPEDataFile.loadAsync(f));
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$("#GSGeom_th,#ESGeom_th").each(function () {
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$(this).attr("hidden", false)
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})
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break;
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}
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window.dats = await Promise.all(proms)
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processingIndicator.isActive = false
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reloadFileSelector()
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await reloadSelect()
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})
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}
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function reloadFileSelector() {
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$("#customFiles_input").attr("value", "").attr("disabled", false)
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}
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async function reloadSelect() {
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processingIndicator.isActive = true
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radioval = $('#form_dat > fieldset > input[name=datatype]:checked').val();
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const files = $("#customFiles_input")[0].files
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for (file of [...files]) {
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switch (radioval) {
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case "abs":
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var dat = await AbsDataFile.loadAsync(file)
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window.dats.push(dat)
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break;
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case "fluo":
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dat = await FluoDataFile.loadAsync(file)
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window.dats.push(dat)
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break;
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case "ZPE":
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dat = await ZPEDataFile.loadAsync(file)
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window.dats.push(dat)
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break;
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}
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}
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$('#form_dat > fieldset > div > select,#sel_ref').each(function () {
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$(this).find('option[value!=""]').remove()
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})
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$('#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" && sets.has(val.toString())) {
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$(op).text(sets.get(val.toString()))
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}
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else {
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$(op).text(val.toString())
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}
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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() {
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processingIndicator.isActive = true
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var stb = $("#stat_table > tbody")
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$("#graph_div").empty()
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$(stb).empty()
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var refstr = $("#sel_ref option:selected").val()
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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, d.DOI])
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if (!(sdatdic.has(key))) {
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sdatdic.set(key, new Map())
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}
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for (const exc of d.excitations) {
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const key2 = JSON.stringify([d.molecule, exc.initial, exc.final])
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const keydic = sdatdic.get(key)
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if ((!exc.isUnsafe || window.filterParams[0]) && (exc.type & window.filterParams[1])) {
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if (!(keydic.has(key2))) {
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keydic.set(key2, [])
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}
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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()
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for (const [key, sdat] of sdatdic) {
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for (const [key2, exval] of sdat) {
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if (!(sdic.has(key))) {
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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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}
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sdic.delete(refstr)
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var graphdat = []
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for (const [keystr, vals] of sdic) {
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row = $("<tr/>")
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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)
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for (const el of key) {
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var td = $("<td/>")
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if (trueTypeOf(el) == DOI.name) {
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var publi = doiCache.get(el.string, true)
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const sets = await getSets()
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if (sets.has(el.toString())) {
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$(td).append(sets.get(el.toString()))
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}
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$("<a/>", {
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href: el.url,
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target: "_blank"
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}).html(publi.format('citation', {
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format: 'html',
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lang: 'en-US'
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})).appendTo(td)
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}
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else {
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$(td).text(el)
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}
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$(row).append(td)
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}
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const noNanVals = (vals.every((v) => Number.isNaN(v))) ? vals : (vals.filter((v) => !Number.isNaN(v)))
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const avals = noNanVals.map(v => Math.abs(v))
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for (const val of [ss.min(noNanVals), ss.max(noNanVals), ss.mean(noNanVals), ss.mean(avals), ss.median(noNanVals), ss.median(avals), ss.rootMeanSquare(noNanVals), ss.variance(noNanVals), ss.standardDeviation(noNanVals)]) {
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$("<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,
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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',
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boxmean: 'sd'
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};
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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)',
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plot_bgcolor: 'rgba(0,0,0,0)',
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gap: 0,
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legend: {
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traceorder: 'reversed',
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},
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xaxis: {
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title: {
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text: 'Energy (eV)',
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}
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},
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bgcolor: '#E2E2E2',
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bordercolor: '#FFFFFF',
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borderwidth: 2,
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// autosize: false,
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width: 850,
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height: 500,
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margin: {
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l: 0,
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r: 10,
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b: 15,
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t: 20,
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pad: 0,
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},
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}
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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($("#cb_exTypeList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0)]
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doiCache.clear()
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processingIndicator.isActive = true
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const LatexInline = ['\\(', '\\)']
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window.filtData = window.dats
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$('#form_dat > fieldset > div > select').each(function () {
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const prop = $(this).attr("name")
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const values = $(this).val()
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window.filtData = window.filtData.filter((d) => {
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if (typeof values == "undefined" || values == null) {
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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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})
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await window.doiCache.addRange(window.filtData.map((d) => d.DOI.string))
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for (const el of uniq(window.filtData.map(d => [d.code, d.method, d.DOI]))) {
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op = $("<option/>", {
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value: JSON.stringify(el)
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}).text(el[1])
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if (el[1].name.includes("TBE")) {
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$(sel_ref).prepend(op)
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}
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else {
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$(sel_ref).append(op)
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}
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}
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$(sel_ref).prop("selectedIndex", 0);
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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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var sets = await getSets()
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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
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})
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var methods = uniq(paperdata.map(d => d.method))
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const sortedMethods = methods.sort((a, b) => {
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if (a.isTBE && !b.isTBE) {
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return -1
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}
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else if (a.isTBE && b.isTBE) {
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if (!a.isCorrected && b.isCorrected) {
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return -1
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}
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else {
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return 1
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}
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}
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else if (!a.isTBE && b.isTBE) {
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return 1
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}
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else {
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return 0
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}
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})
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var div = $('<div/>').appendTo(data)
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$("<h1/>").text(sets.get(doi)).appendTo(div)
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var table = $("<table/>").addClass("datatable").appendTo(div)
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var head = $("<tr/>")
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$("<thead/>").append(head).appendTo(table)
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var tbody = $("<tbody/>").appendTo(table)
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head.append(["Molecule", "Transition"].map(x => $("<th/>").text(x)))
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head.append(sortedMethods.map(x => $("<th/>").text(x.toString())))
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datadic = new Map()
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for (const dat of paperdata) {
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const key1 = dat.molecule;
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if (!datadic.has(key1)) {
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datadic.set(key1, new Map())
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}
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const key3 = JSON.stringify(dat.method)
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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])
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if (!datadic.get(key1).has(key2)) {
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datadic.get(key1).set(key2, new Map())
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}
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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()) {
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var printmol = true;
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for (const [jsonex, exdat] of moldat.entries()) {
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const ex = JSON.parse(jsonex)
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Reflect.setPrototypeOf(ex[0], state.prototype)
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Reflect.setPrototypeOf(ex[1], state.prototype)
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Reflect.setPrototypeOf(ex[2], excitationType.prototype)
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var tr = $("<tr/>")
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var tdmol = $("<td/>")
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if (printmol) {
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$(tdmol).text(molecule)
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printmol = false
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}
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tr.append(tdmol)
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$("<td/>").text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} (${ex[2].LaTeX}) ${LatexInline[1]}`).appendTo(tr)
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var entries = Array.from(exdat.entries())
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for (const method of sortedMethods) {
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td = $("<td/>")
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kv = entries.find(x => {
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return JSON.stringify(method) == x[0]
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})
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if (kv !== undefined) {
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const [val, unsafe] = kv[1]
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if (unsafe) {
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td.append($("<div/>", { title: "unsafe value", style: "float: left" }).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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}
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else {
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td.append(val)
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}
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}
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tr.append(td)
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}
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tbody.append(tr)
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}
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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(){
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window.onbeforeunload = () => {return '';}
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await reloadContent();
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}
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</script>
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{{< getDataFilesName >}}
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<p>
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In this page you can compare multiple dataset and have somme statistics to evaluate method or basis accuracy.
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For this follow this steps
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<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>
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<li>Choose each parameters (of course you can select multiples values for each)</li>
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<ul>
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<li>Molecule</li>
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<li>Method</li>
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<li>Publication</li>
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<li>Allow:</li>
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<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
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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>
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</ol>
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</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>
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<input type="radio" id="abs" value="abs" name="datatype">
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<label for="abs">Absorption</label>
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<input type="radio" id="fluo" value="fluo" name="datatype">
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<label for="fluo">Fluorescence</label>
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<input type="radio" id="zpe" value="zpe" name="datatype">
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<label for="zpe">\(\Delta \text{ZPE}\)</label>
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</fieldset>
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<fieldset>
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<div>
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<label for="customFiles_input">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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</div>
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</fieldset>
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<fieldset class="table">
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<div>
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<label for="mol_select">Molecule</label>
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<select multiple id="mol_select" name="molecule"></select>
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</div>
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<div>
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<label for="method_select">Method</label>
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<select multiple id="method_select" name="method"></select>
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</div>
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<div>
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<label for="DOI_select">Publication</label>
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<select multiple id="DOI_select" name="DOI"></select>
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</div>
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</fieldset>
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<fieldset id="excitationFilter">
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<ul style="list-style-type: none;">
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<li>
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<h1>excitations types</h1>
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<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_exType_All"></input>
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<label for="cb_exType_All"> All</label>
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</li>
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<ul id="cb_exTypeList" style="list-style-type: none;">
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</ul>
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<li id="li_cb_unsafe">
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<input type="checkbox" id="cb_unsafe" name="unsafe">
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<label for="cb_unsafe">Unsafe</label>
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</li>
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</fieldset>
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<input type="submit" disabled=true value="Load"></input>
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</form>
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<form id="form_ref">
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<label for="sel_ref">Reference</label>
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<select id="sel_ref" onchange="reloadStat()"></select>
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</form>
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<section id="data">
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</section>
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<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>
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<th>Max</th>
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<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>
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<th>RMS</th>
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<th>Variance</th>
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<th>Standard deviation</th>
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</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 >}} |