mirror of
https://github.com/LCPQ/QUESTDB_website.git
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724 lines
27 KiB
HTML
724 lines
27 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/emoji.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/getPublis.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="/js/numberRangeChange.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="https://cdnjs.cloudflare.com/ajax/libs/js-yaml/3.13.1/js-yaml.min.js"></script>
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<script src="/js/numberUtils.js"></script>
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<script>
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function adjustSticky() {
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const height = $("nav").height()
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$("thead.sticky > tr > th ").css("top", height)
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}
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window.onload = async () => {
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window.browser = bowser.getParser(window.navigator.userAgent);
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$("input[type='checkbox']:checked").trigger("change")
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$("input[type='number'].range").trigger("change")
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adjustSticky();
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$(window).resize(adjustSticky)
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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-needbrowser],[data-neednotbrowser]').each(function () {
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function test(key, value) {
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switch (key) {
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case "Engine":
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return value.some((v) => browser.isEngine(v))
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break;
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case "Browser":
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return value.some((v) => browser.isBrowser(v))
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case "Platform":
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return value.some((v) => browser.isPlatform(v))
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case "OS":
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return value.some((v) => browser.isOS(v))
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default:
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return true
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break;
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}
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}
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const needdata = $(this).data("needbrowser")
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const neednotdata = $(this).data("neednotbrowser")
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const need = ((needdata == null) ? true : Object.entries(needdata).every(kv => test(kv[0], kv[1])))
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const neednot = ((neednotdata == null) ? true : Object.entries(neednotdata).some(kv => !test(kv[0], kv[1])))
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if (need && neednot) {
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$(this).show()
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} else {
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$(this).hide()
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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 txt = value.description.string
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if (value.description.isLaTeX) {
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txt = MathJaxUtils.getMathJaxString(txt)
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}
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$("<li/>").text(txt).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: txt }).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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const sub = await Promise.all(subproms)
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for (const doi of uniq(sub.map(d => d.DOI.string))) {
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const subdoi = sub.filter(d => d.DOI.string === doi)
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for (mol of uniq(subdoi.map(d => d.molecule))) {
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const submol = subdoi.filter(d => d.molecule === mol)
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const source = submol.find((d) => {
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if (d.DOI.string === "10.1021/acs.jctc.8b01205") {
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return d.method.name === "CASPT2" && d.method.basis === "aug-cc-pVDZ"
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} else {
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return d.method.isTBE
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}
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})
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if (source !== undefined) {
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for (dat of submol.filter((d) => d !== source)) {
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dat.CopyExcitationsTypeFrom(source)
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}
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}
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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 $(el).val().includes(getSelectValue(d, el.name))
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})
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}).map((d) => getSelectValue(d, name)))
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const sets = await (async () => {
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if (name === "DOI") {
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const publis = await getPublis()
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const sets = publis.sets
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return sets
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}
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else {
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return undefined
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}
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})()
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for (const val of vals) {
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if (val !== null) {
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$("<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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const combbasis = $("#cb_combbasis").is(":checked")
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const refstr = $("#sel_ref option:selected").val()
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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 sdatdic = new Map()
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for (const d of window.filtData) {
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const key = JSON.stringify([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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const myT1s = T1ref.get(d.DOI.string).get(d.molecule)
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for (const exc of d.excitations) {
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var allowT1 = false
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const T1Key = JSON.stringify((exc.initial, exc.final))
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const T1range = filterParams.T1
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if (T1range.min === 0 && T1range.max === 100) {
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allowT1 = true
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} else if (myT1s.has(T1Key)) {
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const T1Val = myT1s.get(T1Key)
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if (T1range.min <= T1Val && T1Val <= T1range.max) {
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allowT1 = true
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}
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}
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const key2 = JSON.stringify([d.molecule, exc.initial, exc.final, exc.cVertExcitationKind])
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const keydic = sdatdic.get(key)
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if ((!exc.isUnsafe || window.filterParams.unsafe) && ((exc.type & window.filterParams.exType) !== 0) && ((exc.VertExcitationKind & window.filterParams.exVertKind) !== 0) && allowT1) {
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if (!(keydic.has(key2))) {
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keydic.set(key2, exc.value)
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}
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}
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}
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}
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if (combbasis) {
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var sdatdic2 = new Map()
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for (const [strkey, sdat] of sdatdic) {
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if (refstr === strkey) {
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sdatdic2.set(strkey, sdatdic.get(strkey))
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}
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else {
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const key = JSON.parse(strkey)
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const newkey = JSON.stringify([key[0].name, key[1]])
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const newkeybasis = JSON.stringify(key[0].basis)
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if (!sdatdic2.has(newkey)) {
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sdatdic2.set(newkey, new Map())
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}
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if (!sdatdic2.get(newkey).has(newkeybasis)) {
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sdatdic2.get(newkey).set(newkeybasis, new Map())
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}
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for (const [strkey2, exval] of sdat) {
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sdatdic2.get(newkey).get(newkeybasis).set(strkey2, exval)
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}
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}
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}
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sdatdic = sdatdic2
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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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if (key !== refstr) {
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if (!(sdic.has(key))) {
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sdic.set(key, [])
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}
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if (combbasis) {
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for (const [key2, dic] of sdat) {
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for (const [key3, exval] of dic) {
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sdic.get(key).push(exval - ((sdatdic.has(refstr)) ? sdatdic.get(refstr).get(key3) : NaN))
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}
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}
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} else {
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for (const [key2, exval] of sdat) {
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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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}
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}
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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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if (!combbasis) {
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Reflect.setPrototypeOf(key[0], method.prototype)
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}
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//Reflect.setPrototypeOf(key[1], DOI.prototype)
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th = $("<th/>", { scope: "column" })
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const [meth, doi] = key
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th.clone().text(meth.toString("\n").split('-').join('\u2011')).appendTo(row)
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var thdoi = th.clone()
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var publi = doiCache.get(doi, true)
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const publis = await getPublis()
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const sets = publis.sets
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if (sets.has(doi)) {
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var str = sets.get(doi)
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$(thdoi).append(str + " ")
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}
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$("<a/>", {
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href: new DOI(doi).url,
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target: "_blank"
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}).html(publi.format('citation', {
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format: 'html',
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lang: 'en-US'
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})).appendTo(thdoi)
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$(row).append(thdoi)
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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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th.clone().text(noNanVals.length).appendTo(row)
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for (const val of [ss.min(noNanVals), ss.max(noNanVals), ss.mean(noNanVals), ss.mean(avals), ss.median(noNanVals), ss.median(avals), ss.rootMeanSquare(noNanVals), ss.variance(noNanVals), ss.standardDeviation(noNanVals)]) {
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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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},
|
|
}
|
|
Plotly.newPlot('graph_div', graphdat, layout);
|
|
processingIndicator.isActive = false
|
|
}
|
|
async function reloadContent() {
|
|
window.filterParams = {
|
|
unsafe: $("#cb_unsafe").prop("checked"),
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exType: Array.from(Array.from($("#cb_exTypeList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0),
|
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exVertKind: Array.from(Array.from($("#cb_exVertKindList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0),
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T1: {
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min: parseFloat($("#T1min").val()),
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max: parseFloat($("#T1max").val())
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}
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|
}
|
|
doiCache.clear()
|
|
processingIndicator.isActive = true
|
|
window.filtData = window.dats
|
|
$('#form_dat > fieldset > div > select').each(function () {
|
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const prop = $(this).attr("name")
|
|
const values = $(this).val()
|
|
window.filtData = window.filtData.filter((d) => {
|
|
if (typeof values == "undefined" || values == null) {
|
|
return false
|
|
}
|
|
return values.includes(getSelectValue(d, prop))
|
|
delete (val)
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})
|
|
})
|
|
window.T1ref = new Map()
|
|
var dois = new Set(window.filtData.map((d) => d.DOI.string))
|
|
var mols = new Set(window.filtData.map((d) => d.molecule))
|
|
await window.doiCache.addRange(dois)
|
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for (const doi of dois) {
|
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window.T1ref.set(doi, new Map())
|
|
for (const mol of mols) {
|
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window.T1ref.get(doi).set(mol, new Map())
|
|
var TBESortdat = window.dats.filter(d => d.DOI.string === doi && d.molecule === mol).sort((d1, d2) => {
|
|
if (d1.method.isTBE && !d2.method.isTBE) {
|
|
return -1
|
|
} else if (!d1.method.isTBE && d2.method.isTBE) {
|
|
return 1
|
|
} else if (d1.method.isTBE && d2.method.isTBE) {
|
|
if (d1.method.name === "TBE(FC)" && d2.method.name === "TBE") {
|
|
return -1
|
|
} else if (d1.method.name === "TBE" && d2.method.name === "TBE(FC)") {
|
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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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}
|
|
}
|
|
})
|
|
if (TBESortdat.length > 0 && TBESortdat[0].method.isTBE) {
|
|
for (const exc of TBESortdat[0].excitations) {
|
|
window.T1ref.get(doi).get(mol).set(JSON.stringify((exc.initial, exc.final)), exc.T1)
|
|
}
|
|
}
|
|
}
|
|
}
|
|
var data = $("#data")
|
|
$(data).empty();
|
|
if (window.filtData.length > 0) {
|
|
const sets = (await getPublis()).sets
|
|
for (const doi of doiCache.keys()) {
|
|
paperdata = window.filtData.filter((d) => {
|
|
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.basis !== "CBS" && b.basis === "CBS") {
|
|
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/>").addClass("sticky").append(head).appendTo(table)
|
|
var tbody = $("<tbody/>").appendTo(table)
|
|
var th = $("<th/>", { scope: "column" })
|
|
head.append(["Molecule", "Transition"].map(x => th.clone().text(x)))
|
|
head.append(sortedMethods.map(x => th.clone().text(x.toString("\n").split('-').join('\u2011'))))
|
|
adjustSticky();
|
|
datadic = new Map()
|
|
for (const dat of paperdata) {
|
|
const key1 = dat.molecule;
|
|
const myT1s = T1ref.get(dat.DOI.string).get(dat.molecule)
|
|
if (!datadic.has(key1)) {
|
|
datadic.set(key1, new Map())
|
|
}
|
|
const key3 = JSON.stringify(dat.method)
|
|
for (const ex of dat.excitations) {
|
|
Reflect.setPrototypeOf(ex.type, excitationType.prototype)
|
|
var allowT1 = false
|
|
const T1Key = JSON.stringify((ex.initial, ex.final))
|
|
const T1range = filterParams.T1
|
|
if (T1range.min === 0 && T1range.max === 100) {
|
|
allowT1 = true
|
|
} else if (myT1s.has(T1Key)) {
|
|
const T1Val = myT1s.get(T1Key)
|
|
if (T1range.min <= T1Val && T1Val <= T1range.max) {
|
|
allowT1 = true
|
|
}
|
|
}
|
|
if (((window.filterParams.exType & ex.type) !== 0) && ((window.filterParams.exVertKind & ex.VertExcitationKind) !== 0) && allowT1) {
|
|
const key2 = JSON.stringify([ex.initial, ex.final, ex.type, ex.VertExcitationKind])
|
|
if (!datadic.get(key1).has(key2)) {
|
|
datadic.get(key1).set(key2, new Map())
|
|
}
|
|
datadic.get(key1).get(key2).set(key3, [ex.value, ex.isUnsafe])
|
|
}
|
|
}
|
|
}
|
|
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)
|
|
Reflect.setPrototypeOf(ex[3], VertExcitationKind.prototype)
|
|
var tr = $("<tr/>")
|
|
if (printmol) {
|
|
$("<th/>", { scope: "row", rowspan: moldat.size }).text(molecule).appendTo(tr)
|
|
printmol = false
|
|
}
|
|
var Vertkindtext = ""
|
|
if (ex[3].Value == VertExcitationKinds.Fluorescence.Value) {
|
|
Vertkindtext = String.raw`[\mathrm{F}]`
|
|
}
|
|
desctex=""
|
|
if (ex[2].description.string) {
|
|
desctex = "(" + ex[2].description.string + ")"
|
|
}
|
|
$("<th/>", { scope: "rowgroup" }).text(MathJaxUtils.getMathJaxString(String.raw`${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext} ${desctex}`)).appendTo(tr)
|
|
var entries = Array.from(exdat.entries())
|
|
for (const method of sortedMethods) {
|
|
td = $("<td/>").addClass("NumberCell")
|
|
kv = entries.find(x => {
|
|
return JSON.stringify(method) == x[0]
|
|
})
|
|
if (kv !== undefined) {
|
|
const [val, unsafe] = kv[1]
|
|
if (unsafe) {
|
|
td.append($("<span/>", { title: "unsafe value", role: "img", "aria-label": "Warning" }).addClass("emoji").text('⚠'))
|
|
}
|
|
if (unsafe && !filterParams.unsafe) {
|
|
td.append($("<s/>").append(val.toString()))
|
|
}
|
|
else {
|
|
td.append(val.toString())
|
|
}
|
|
}
|
|
tr.append(td)
|
|
}
|
|
tbody.append(tr)
|
|
}
|
|
}
|
|
}
|
|
await MathJax.typesetPromise()
|
|
}
|
|
await reloadRef()
|
|
}
|
|
async function reloadRef() {
|
|
const combbasis = $("#cb_combbasis").is(':checked')
|
|
$(sel_ref).empty()
|
|
for (const el of uniq(window.filtData.map(d => [d.method, d.DOI.string]))) {
|
|
op = $("<option/>", {
|
|
value: JSON.stringify(el)
|
|
}).text(el[0])
|
|
if (el[0].name.includes("TBE")) {
|
|
$(sel_ref).prepend(op)
|
|
}
|
|
else {
|
|
$(sel_ref).append(op)
|
|
}
|
|
}
|
|
$(sel_ref).prop("selectedIndex", 0);
|
|
$(sel_ref).trigger("change")
|
|
}
|
|
async function submitdat() {
|
|
window.onbeforeunload = () => { return ''; }
|
|
await reloadContent();
|
|
}
|
|
</script>
|
|
{{< getDataFilesName >}}
|
|
<noscript>
|
|
<p style="background-color: red; color: white; font-size: 20; font-weight: bold;">
|
|
<span role="img" aria-label="Warning" class="emoji">⚠</span>
|
|
<span>This website work only if JavaScript is enable. You must enable
|
|
JavaScript.
|
|
<a href="https://www.enable-javascript.com/" target="_blank">How to enable JavaScript ?</a></span>
|
|
</p>
|
|
</noscript>
|
|
<p>
|
|
In this page you can compare multiple dataset and have somme statistics to evaluate method or basis accuracy.
|
|
For this follow this steps
|
|
<ol>
|
|
<li>Add custom files</li>
|
|
<ul>
|
|
<li>Absorption</li>
|
|
<li>Fluorescence</li>
|
|
</ul>
|
|
<li>Choose each parameter (of course you can select multiples values for each) you can use the the <buttongit
|
|
disabled>Select all</button> button to select all items <span hidden
|
|
data-needbrowser='{"Engine":["WebKit","Blink"],"Platform":["desktop"]}'>or use the <kbd
|
|
data-needbrowser='{"OS":["MacOS"]}'>⌘</kbd><kbd
|
|
data-neednotbrowser='{"OS":["MacOS"]}'>Ctrl</kbd>+<kbd>A</kbd> shortcut key</span></li>
|
|
<ul id="SelectList"></ul>
|
|
<li>Choose filters:</li>
|
|
<ul>
|
|
<li>Choose what kind of vertical excitations you want</li>
|
|
<ul id="exVertKindList"></ul>
|
|
<li>Choose other excitation parameters you want</li>
|
|
<ul id="exTypeList"></ul>
|
|
<li>Choose if you want to include unsafe values in statistics</li>
|
|
<li>Chse the range of %T1 range using the two number box</li>
|
|
</ul>
|
|
<li>Choose parameters for the statistics</li>
|
|
<ul>
|
|
<li>Choose if you want to combine basis sets in the statistics</li>
|
|
<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>
|
|
</ul>
|
|
<li>Now you can see the list of selected data and some statistics about these data</li>
|
|
</ol>
|
|
</p>
|
|
<form id="form_dat" action="javascript:submitdat()" method="post">
|
|
<fieldset>
|
|
<legend>Import custom files</legend>
|
|
<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>
|
|
<input type="file" multiple onchange="reloadCustomFiles()" id="fluoFiles_input" name="file_fluo"></input>
|
|
</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">
|
|
<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" checked 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>
|
|
<fieldset>
|
|
<legend>%T1</legend>
|
|
<input class="range min" airia-label="Minimum value" type="number" id="T1min" step="0.01"
|
|
onchange="numberRangeChange(event)" min="0" value="0">
|
|
<span>\(\leq \mathrm{\%T1} \leq\)</span>
|
|
<input class="range max" airia-label="Maximum value" type="number" id="T1max" step="0.01"
|
|
onchange="numberRangeChange(event)" max="100" value="100">
|
|
</fieldset>
|
|
<input type="submit" disabled=true value="Load"></input>
|
|
</form>
|
|
<form id="form_ref">
|
|
<legend>Statistics</legend>
|
|
<div>
|
|
<input type="checkbox" id="cb_combbasis" onchange="reloadRef()">
|
|
<label for="cb_combbasis">Combine basis sets</label>
|
|
</div>
|
|
<div>
|
|
<label for="sel_ref">Reference</label>
|
|
<select id="sel_ref" onchange="reloadStat()"></select>
|
|
</div>
|
|
</form>
|
|
<section id="data">
|
|
</section>
|
|
<section>
|
|
<table id="stat_table" class="datatable">
|
|
<thead class="sticky">
|
|
<th scope="col">Method</th>
|
|
<th scope="col">Set</th>
|
|
<th scope="col">Count</th>
|
|
<th scope="col">Min</th>
|
|
<th scope="col">Max</th>
|
|
<th scope="col"><abbr title="Mean signed error">MSE</abbr></th>
|
|
<th scope="col"><abbr title="Mean absolute error">MAE</abbr></th>
|
|
<th scope="col">Median</th>
|
|
<th scope="col">Absolute Median</th>
|
|
<th scope="col"><abbr title="Root-mean square error ">RMSE</abbr></th>
|
|
<th scope="col">Variance</th>
|
|
<th scope="col"><abbr title="Standard deviation of the errors">SDE</abbr></th>
|
|
</thead>
|
|
<tbody>
|
|
</tbody>
|
|
<div id="graph_div"></div>
|
|
</table>
|
|
</section>
|
|
{{< waitModal >}} |