mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 22:03:49 +01:00
568 lines
21 KiB
HTML
568 lines
21 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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<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>
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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="/js/selectSelectAll.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 src="https://cdn.jsdelivr.net/npm/bowser@2.5.3/es5.min.js"></script>
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<script src="/js/floatUtils.js"></script>
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<script>
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window.onload = async () => {
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window.browser=bowser.getParser(window.navigator.userAgent);
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const LatexInline = ['\\(', '\\)']
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var slist = $("#SelectList")
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getAllSelect().each(function () {
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$("<li/>").text($('label[for="' + $(this).attr('id') + '"]').text()).appendTo(slist)
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})
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$('[data-needengine],[data-needplatform],[data-needbrowser]').each(function() {
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if($(this).data("needengine").some((e=>browser.isEngine(e))) && $(this).data("needplatform").some((e=>browser.isPlatform(e)))){
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$(this).show()
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}
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})
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var cbextl = $("#cb_exTypeList")
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var extl = $("#exTypeList")
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var vertkindtl=$("#exVertKindList")
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for (const [name, value] of VertExcitationKinds.All) {
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$("<li/>").text(name).appendTo(vertkindtl)
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}
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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.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()
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break;
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case Number(excitationTypes.Singlet):
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description = name.toLowerCase()
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break;
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case Number(excitationTypes.Triplet):
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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)).appendTo(extl)
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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] + (description == null ? '' : ": " + description) }).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 (extl)
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delete (vertkindtl)
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window.doiCache = new DOICache()
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await loadFiles()
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}
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async function loadFiles() {
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processingIndicator.isActive = true
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var chks = []
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proms = []
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proms.push(getAbsFilesName().map((f) => VertDataFile.loadAsync(f, VertExcitationKinds.Absorbtion)));
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proms.push(getFluoFilesName().map((f) => VertDataFile.loadAsync(f, VertExcitationKinds.Fluorescence)))
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window.defaultDats = []
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for (const subproms of proms) {
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var sub = await Promise.all(subproms)
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for (mol of uniq(sub.map(d => d.molecule))) {
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submol = sub.filter(d => d.molecule == mol)
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TBE = sub.find((d) => d.method.isTBE)
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for (dat of submol.filter((d) => d !== TBE)) {
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dat.CopyExcitationsTypeFrom(TBE)
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}
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}
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window.defaultDats = window.defaultDats.concat(sub)
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}
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processingIndicator.isActive = false
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reloadCustomFiles()
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}
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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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for (const el of $('#form_dat > fieldset > div > input[type="file"')) {
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if (kinds.has(el.name)) {
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for (const f of el.files) {
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const dat = await VertDataFile.loadAsync(f, kinds.get(this.name))
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window.dats.push(dat)
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}
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}
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}
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reloadSelect("DOI")
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}
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async function clearSelect(BeforeName = null) {
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var selects = ((BeforeName == null) ? getAllSelect() : getAllSelectAfter(BeforeName, true))
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selects.add($('#sel_ref'))
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selects.each(function () {
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$(this).empty()
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})
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}
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function getAllSelect() {
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return $('#form_dat > fieldset > div > select')
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}
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function getAllSelectAfter(Name, include = false) {
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const selects = getAllSelect()
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var index = selects.index($(`[name="${Name}"]`))
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if (!include) {
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index++
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}
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return selects.slice(index)
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}
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function getAllSelectBefore(Name, include = false) {
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const selects = getAllSelect()
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var index = selects.index($(`[name="${Name}"]`))
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if (include) {
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index++
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}
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return selects.slice(0, index)
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}
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async function reloadNextSelect(e) {
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const afters = getAllSelectAfter(e.target.name)
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const isLast = afters.length == 0
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if (!isLast) {
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await reloadSelect(afters.prop("name"))
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}
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const fillArray=["molecule"]
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if (fillArray.includes(afters.prop("name"))) {
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selectSelectAll(afters.first())
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}
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var submit = $(e.target.form).find(':submit')
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submit.prop("disabled", !isLast)
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}
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async function reloadSelect(name) {
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clearSelect(name)
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var selects = getAllSelectBefore(name, true)
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var currentselect = selects.last()
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selects = selects.slice(0, selects.length - 1)
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const vals = uniq(window.dats.filter(d => {
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return Array.from(selects).every((el) => {
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return $(el).val().includes(getSelectValue(d, el.name))
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})
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}).map((d) => getSelectValue(d, name)))
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const sets = (name === "DOI") ? await getSets() : undefined
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for (const val of vals) {
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if (val !== null) {
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$("<option/>", {
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value: val
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}).text((name === "DOI" && sets.has(val)) ? sets.get(val) : val.toString()).appendTo(currentselect)
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}
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}
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}
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function getSelectValue(data, name) {
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switch (name) {
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case "method":
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return data.method.name
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break;
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case "basis":
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return data.method.basis
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case "DOI":
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return data.DOI.string
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default:
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return data[name]
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break;
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}
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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.string])
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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, exc.cVertExcitationKind])
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const keydic = sdatdic.get(key)
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if ((!exc.isUnsafe || window.filterParams[0]) && ((exc.type & window.filterParams[1]) !== 0) && ((exc.VertExcitationKind & window.filterParams[2]) !== 0)) {
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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 [i, el] of key.entries()) {
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var td = $("<td/>")
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if (i === 1) {
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var publi = doiCache.get(el, true)
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const sets = await getSets()
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if (sets.has(el)) {
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var str = sets.get(el)
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$(td).append(str)
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}
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$("<a/>", {
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href: new DOI(el).url,
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target: "_blank"
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}).html(publi.format('citation', {
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format: 'html',
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lang: 'en-US'
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})).appendTo(td)
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}
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else {
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$(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(noNanFixed(val, 2)).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($("#cb_exTypeList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0), Array.from(Array.from($("#cb_exVertKindList>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 = $(this).val()
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window.filtData = window.filtData.filter((d) => {
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if (typeof values == "undefined" || values == null) {
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return false
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}
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return values.includes(getSelectValue(d, prop))
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delete (val)
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})
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})
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await window.doiCache.addRange(window.filtData.map((d) => d.DOI.string))
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$(sel_ref).empty()
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for (const el of uniq(window.filtData.map(d => [d.code, d.method, d.DOI.string]))) {
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op = $("<option/>", {
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value: JSON.stringify(el)
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}).text(el[1])
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if (el[1].name.includes("TBE")) {
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$(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.isCorrectedTBE && b.isCorrectedTBE) {
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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) && ((window.filterParams[2] & ex.VertExcitationKind) !== 0)) {
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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)) {
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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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Reflect.setPrototypeOf(ex[3], VertExcitationKind.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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var Vertkindtext = ""
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if (ex[3].Value == VertExcitationKinds.Fluorescence.Value) {
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Vertkindtext = String.raw`[${VertExcitationKinds.Fluorescence.LaTeX}]`
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}
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$("<td/>").text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext}(${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 = $("<td/>").addClass("NumberCell")
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kv = entries.find(x => {
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return JSON.stringify(method) == x[0]
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})
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if (kv !== undefined) {
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const [val, unsafe] = kv[1]
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if (unsafe) {
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td.append($("<div/>", { title: "unsafe value", style: "float: left; 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.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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}
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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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<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" style="font-family: color-emoji; font-weight: normal;">⚠</span>
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|
<span>This website work only if JavaScript is enable. You must enable
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|
JavaScript.
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|
<a href="https://www.enable-javascript.com/" target="_blank">How to enable JavaScript ?</a></span>
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|
</p>
|
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</noscript>
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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>Add custom files</li>
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|
<ul>
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|
<li>Absorption</li>
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|
<li>Fluorescence</li>
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|
</ul>
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|
<li>Choose each parameters (of course you can select multiples values for each) you can use the the <button
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|
disabled>Select all</button> button to select all items <span hidden data-needengine='["WebKit","Blink"]' data-needplatform='["desktop"]'>or use the <kbd>Ctrl</kbd>+ <kbd>A</kbd> shortcut key</span></li>
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|
<ul id="SelectList"></ul>
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|
<li>Choose filters:</li>
|
|
<ul>
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|
<li>Choose what kind of vertical excitations you want</li>
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|
<ul id="exVertKindList"></ul>
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|
<li>Choose other excitation parameters you want</li>
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|
<ul id="exTypeList"></ul>
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|
<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>
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|
</ol>
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|
</p>
|
|
<form id="form_dat" action="javascript:submitdat()" method="post">
|
|
<fieldset>
|
|
<legend>Import custom files</legend>
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|
<div>
|
|
<label for="absFiles_input">Add custom absorption data files</label>
|
|
<input type="file" multiple onchange="reloadCustomFiles()" id="absFiles_input" name="file_abs"></input>
|
|
</div>
|
|
<div>
|
|
<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>
|
|
<fieldset class="table">
|
|
<div style="display: inline-block;">
|
|
<label for="DOI_select">Sets</label>
|
|
<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
|
|
<select multiple id="DOI_select" name="DOI" onchange="reloadNextSelect(event)"></select>
|
|
</div>
|
|
<div style="display:inline-block">
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|
<label for="mol_select">Molecules</label>
|
|
<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
|
|
<select multiple id="mol_select" name="molecule" onchange="reloadNextSelect(event)"></select>
|
|
</div>
|
|
<br />
|
|
<div style="display: inline-block;">
|
|
<label for="method_select">Methods</label>
|
|
<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
|
|
<select multiple id="method_select" name="method" onchange="reloadNextSelect(event)"></select>
|
|
</div>
|
|
<div style="display: inline-block;">
|
|
<label for="basis_select">Basis sets</label>
|
|
<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
|
|
<select multiple id="basis_select" name="basis" onchange="reloadNextSelect(event)"></select>
|
|
</div>
|
|
</fieldset>
|
|
<fieldset>
|
|
<legend>Vertical excitation kind</legend>
|
|
<ul class="nestedCbList" style="padding-left: 0em;">
|
|
<li>
|
|
<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_fileType_All"></input>
|
|
<label for="cb_fileType_All"> All</label>
|
|
</li>
|
|
<ul class="nestedCbList" id="cb_exVertKindList">
|
|
<li>
|
|
<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_abs" value="1" name="datatype">
|
|
<label for="cb_abs">Absorption</label>
|
|
</li>
|
|
<li>
|
|
<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_fluo" value="2" name="datatype">
|
|
<label for="fluo">Fluorescence</label>
|
|
</ul>
|
|
</li>
|
|
</fieldset>
|
|
<fieldset id="excitationFilter">
|
|
<legend>Filters</legend>
|
|
<ul class="nestedCbList" style="padding-left: 0em;">
|
|
<li>
|
|
<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_exType_All"></input>
|
|
<label for="cb_exType_All"> All</label>
|
|
</li>
|
|
<ul id="cb_exTypeList" class="nestedCbList">
|
|
</ul>
|
|
<li id="li_cb_unsafe">
|
|
<input type="checkbox" id="cb_unsafe" name="unsafe">
|
|
<label for="cb_unsafe">Unsafe</label>
|
|
</li>
|
|
</fieldset>
|
|
<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>
|
|
<section id="data">
|
|
</section>
|
|
<section>
|
|
<table id="stat_table" class="datatable">
|
|
<thead>
|
|
<th>Method</th>
|
|
<th>Set</th>
|
|
<th>Min</th>
|
|
<th>Max</th>
|
|
<th>Mean</th>
|
|
<th>Absolute Mean</th>
|
|
<th>Median</th>
|
|
<th>Absolute Median</th>
|
|
<th>RMS</th>
|
|
<th>Variance</th>
|
|
<th>Standard deviation</th>
|
|
</thead>
|
|
<tbody>
|
|
</tbody>
|
|
<div id="graph_div"></div>
|
|
</table>
|
|
</section>
|
|
{{< waitModal >}} |