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https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
FIx bugs and add newtable
This commit is contained in:
parent
06ac6fdcfe
commit
2434659c95
@ -173,7 +173,7 @@ draft: false
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for (const el of key) {
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var td = $("<td/>")
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if (trueTypeOf(el) == DOI.name) {
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var publi = doiCache.get(el.string)
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var publi = doiCache.get(el.string, true)
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const sets = await getSets()
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if (sets.has(el.toString())) {
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$(td).append(sets.get(el.toString()))
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@ -250,65 +250,104 @@ draft: false
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return values.includes(JSON.stringify(d[prop]))
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})
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})
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var dtb = $("#dat_table > tbody");
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dtb.empty()
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sel_ref = $("#sel_ref")
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await doiCache.addRange(window.filt.map((x)=>x.DOI.string))
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for (const el of uniq(window.filt.map(d=>[d.code,d.method,d.DOI])))
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{
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await window.doiCache.addRange(window.filt.map((d) => d.DOI.string))
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for (const el of uniq(window.filt.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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{
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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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for (const d of window.filt) {
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var row = $("<tr/>")
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var rowd = []
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const els = [d.molecule, d.code, d.method, d.DOI]
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var tableels = els.slice()
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if (d instanceof oneStateDataFileBase) {
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tableels.splice(2, 0, d.geometry)
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var data = $("#data")
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if (window.filt.length > 0) {
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var sets = await getSets()
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for (const doi of doiCache.keys()) {
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paperdata = window.filt.filter((d) => {
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return d.DOI.string == doi
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})
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var methods = uniq(paperdata.map(d => d.method))
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const sortedMethods = methods.sort((a, b) => {
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if (a.isTBE && !b.isTBE) {
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return -1
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}
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else if (d instanceof twoStateDataFileBase) {
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tableels.splice(2, 0, [d.GS, d.ES])
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}
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tdtemp=$("<td/>")
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for (const el of tableels) {
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td=$("<td/>")
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if (trueTypeOf(el) == DOI.name) {
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var publi = doiCache.get(el.string)
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const sets=await getSets()
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if(sets.has(el.toString())){
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$(td).append(sets.get(el.toString()))
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}
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$("<a/>", {
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href: el.url,
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target: "_blank",
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}).html(publi.format('citation', {
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format: 'html',
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lang: 'en-US'
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})).appendTo(td)
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}
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else if(el==null){
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$(td).text(String.empty)
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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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$(td).text(el)
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return 1
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}
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$(row).append(td)
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}
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$(tdtemp).clone().append($("<a/>", {
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target: "_blank",
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href: await d.sourceFile.getViewerURL()
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}).text("Go to file")).appendTo(row)
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$(dtb).append(row)
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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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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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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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td.append(val)
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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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@ -333,7 +372,8 @@ draft: false
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<ul id="AllowList">
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</ul>
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</ul>
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<li>Select a reference from <strong>already selected data</strong> (by default first is selected -it's the <abbr title="Theoretical best estimate">TBE</abbr> if present- is already selected)</li>
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<li>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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@ -375,21 +415,7 @@ draft: false
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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>
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<table id="dat_table" class="datatable">
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<thead>
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<th>Molecule</th>
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<th>Code</th>
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<th id="Geom_th" hidden=true>Geometry</th>
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<th id="GSGeom_th" hidden=true>Ground state geometry</th>
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<th id="ESGeom_th" hidden=true>Excited state geometry</th>
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<th>Method</th>
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<th>Publication</th>
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<th>File</th>
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</thead>
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<tbody>
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</tbody>
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</table>
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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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@ -72,6 +72,12 @@ class method {
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}
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return str;
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}
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get isTBE(){
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return /^TBE/.test(this.name)
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}
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get isCorrected(){
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return /corr$/.test(this.name)
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}
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}
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class state {
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@ -102,11 +108,11 @@ class DOI {
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}
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class excitationBase {
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constructor(initial, final, type=null, T1=null) {
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constructor(initial, final, type='', T1=null) {
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this.initial = initial;
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this.final = final
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this.type=0
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if (type !== null) {
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this.type=new excitationType(0,type)
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if (type !== "") {
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const tys = type.split(";")
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const arrow = String.raw`\rightarrow`
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for (const ty of tys) {
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@ -114,20 +120,20 @@ class excitationBase {
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const [initialt, finalt] = ty.split(arrow, 2)
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const initialts = initialt.split(",")
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if (initialts.length==2||initialts.length==2){
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this.type = this.type | excitationTypes.Singulet
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this.type.value = this.type | excitationTypes.Singulet
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}
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else{
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this.type = this.type | excitationTypes.Doublet
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this.type.value = this.type | excitationTypes.Doublet
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}
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const finalts = finalt.split(",").map(x => x.trim())
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if (initialts.includes("n") && finalts.includes(String.raw`\pi^\star`)) {
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this.type = this.type | excitationTypes.PiPis
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this.type.value = this.type | excitationTypes.PiPis
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} else if (initialts.includes(String.raw`\pi`) in initialts && finals.includes(String.raw`\pi^\star`)) {
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this.type = this.type | excitationTypes.PiPis
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this.type.value = this.type | excitationTypes.PiPis
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} else if (ty.includes(String.raw`\pi^\star`)) {
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this.type = this.type | excitationTypes.RYDBERG
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this.type.value = this.type | excitationTypes.RYDBERG
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} else if (ty.includes(String.raw`\mathrm{V}`)) {
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this.type = this.type | excitationTypes.VALENCE
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this.type.value = this.type | excitationTypes.VALENCE
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}
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}
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}
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@ -172,12 +178,6 @@ class dataFileBase {
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this.DOI = null
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this.sourceFile=null
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}
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get isTBE(){
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return /^TBE/.test(this.method.name)
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}
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get isCorrected(){
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return /corr$/.test(this.method.name)
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}
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static async loadAsync(file) {
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switch (trueTypeOf(file)) {
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case String.name:
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@ -243,9 +243,9 @@ class dataFileBase {
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}
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}
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var val=((vals.length>=7+hasType) ? parseFloat(vals[6+hasType], 10): NaN)
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var oscilatorForces=((vals.length>=9+hasType) ? parseFloat(vals[8+hasType],10): NaN)
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var T1=((vals.length>=10+hasType) ? parseFloat(vals[9+hasType],10): NaN)
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var isUnsafe=((vals.length>=11+hasType) ? parseFloat(vals[10+hasType],10): false)
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var oscilatorForces=((vals.length>=8+hasType) ? parseFloat(vals[7+hasType],10): NaN)
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var T1=((vals.length>=9+hasType) ? parseFloat(vals[8+hasType],10): NaN)
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var isUnsafe=((vals.length>=10+hasType) ? vals[9+hasType]===true.toString(): false)
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var ex = new excitationValue(start, end, type, val,oscilatorForces,T1,isUnsafe);
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dat.excitations.push(ex);
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};
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