mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-24 13:23:40 +01:00
Fix indentation
This commit is contained in:
parent
dcb59f7bfa
commit
8224f76d4e
@ -77,9 +77,9 @@ draft: false
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$("<li/>").text(name).appendTo(vertkindtl)
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}
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for (const [name, value] of excitationTypes.All) {
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var txt=value.description.string
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var txt = value.description.string
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if (value.description.isLaTeX) {
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txt=LatexInline[0]+txt+LatexInline[1]
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txt = LatexInline[0] + txt + LatexInline[1]
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}
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$("<li/>").text(txt).appendTo(extl)
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var cbli = $("<li/>")
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@ -108,8 +108,8 @@ draft: false
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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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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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@ -192,13 +192,13 @@ draft: false
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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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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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else {
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return undefined
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}
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})()
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@ -237,60 +237,60 @@ draft: false
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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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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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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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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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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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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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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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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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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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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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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 (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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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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@ -306,7 +306,7 @@ draft: false
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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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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 = $("<th/>", { scope: "column" })
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@ -315,7 +315,7 @@ draft: false
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var thdoi = th.clone()
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var publi = doiCache.get(doi, true)
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const publis = await getPublis()
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const sets=publis.sets
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const sets = publis.sets
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if (sets.has(doi)) {
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var str = sets.get(doi)
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$(thdoi).append(str + " ")
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@ -327,60 +327,61 @@ draft: false
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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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$(stb).append(row)
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var box = {
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x: noNanVals,
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amean: ss.mean(avals).toFixed(3),
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name: key[0].toString() + " MAD : " + ss.mean(avals).toPrecision(4),
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type: 'box',
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boxmean: 'sd'
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};
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graphdat.push(box)
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}
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var layout = {
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paper_bgcolor: 'rgba(0,0,0,0)',
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plot_bgcolor: 'rgba(0,0,0,0)',
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gap: 0,
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legend: {
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traceorder: 'reversed',
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},
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xaxis: {
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title: {
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text: 'Energy (eV)',
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$(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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$("<td/>").text(noNanFixed(val, 2)).appendTo(row)
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}
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},
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bgcolor: '#E2E2E2',
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bordercolor: '#FFFFFF',
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borderwidth: 2,
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// autosize: false,
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width: 850,
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height: 500,
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margin: {
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l: 0,
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r: 10,
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b: 15,
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t: 20,
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pad: 0,
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},
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}
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Plotly.newPlot('graph_div', graphdat, layout);
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processingIndicator.isActive = false
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$(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 = {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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window.filterParams = {
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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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}
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doiCache.clear()
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processingIndicator.isActive = true
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@ -397,23 +398,23 @@ draft: false
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delete (val)
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})
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})
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window.T1ref=new Map()
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window.T1ref = new Map()
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var dois = new Set(window.filtData.map((d) => d.DOI.string))
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var mols = new Set(window.filtData.map((d) => d.molecule))
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await window.doiCache.addRange(dois)
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for (const doi of dois) {
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window.T1ref.set(doi,new Map())
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window.T1ref.set(doi, new Map())
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for (const mol of mols) {
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window.T1ref.get(doi).set(mol,new Map())
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var TBESortdat=window.dats.filter(d=>d.DOI.string===doi && d.molecule===mol).sort((d1,d2)=>{
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window.T1ref.get(doi).set(mol, new Map())
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var TBESortdat = window.dats.filter(d => d.DOI.string === doi && d.molecule === mol).sort((d1, d2) => {
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if (d1.method.isTBE && !d2.method.isTBE) {
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return -1
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} else if(!d1.method.isTBE && d2.method.isTBE) {
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} else if (!d1.method.isTBE && d2.method.isTBE) {
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return 1
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} else if (d1.method.isTBE && d2.method.isTBE) {
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if (d1.method.name==="TBE(FC)" && d2.method.name==="TBE") {
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if (d1.method.name === "TBE(FC)" && d2.method.name === "TBE") {
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return -1
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} else if(d1.method.name==="TBE" && d2.method.name==="TBE(FC)") {
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} 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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@ -421,9 +422,9 @@ draft: false
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}
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}
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})
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if (TBESortdat.length>0 && TBESortdat[0].method.isTBE) {
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if (TBESortdat.length > 0 && TBESortdat[0].method.isTBE) {
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for (const exc of TBESortdat[0].excitations) {
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window.T1ref.get(doi).get(mol).set(JSON.stringify((exc.initial,exc.final)),exc.T1)
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window.T1ref.get(doi).get(mol).set(JSON.stringify((exc.initial, exc.final)), exc.T1)
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}
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}
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}
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@ -442,7 +443,7 @@ draft: false
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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.basis!=="CBS" && b.basis==="CBS") {
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if (a.basis !== "CBS" && b.basis === "CBS") {
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return -1
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}
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else {
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@ -469,22 +470,22 @@ draft: false
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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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const myT1s=T1ref.get(dat.DOI.string).get(dat.molecule)
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const myT1s = T1ref.get(dat.DOI.string).get(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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var allowT1=false
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const T1Key=JSON.stringify((ex.initial,ex.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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var allowT1 = false
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const T1Key = JSON.stringify((ex.initial, ex.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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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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if (((window.filterParams.exType & ex.type) !== 0) && ((window.filterParams.exVertKind & ex.VertExcitationKind) !== 0) && allowT1) {
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@ -513,8 +514,8 @@ draft: false
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if (ex[3].Value == VertExcitationKinds.Fluorescence.Value) {
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Vertkindtext = String.raw`[\mathrm{F}]`
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}
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if(ex[2].description.string){
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desctex="("+ex[2].description.string+")"
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if (ex[2].description.string) {
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desctex = "(" + ex[2].description.string + ")"
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}
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$("<th/>", { scope: "rowgroup" }).text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext} ${desctex} ${LatexInline[1]}`).appendTo(tr)
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var entries = Array.from(exdat.entries())
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@ -545,10 +546,10 @@ draft: false
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}
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await reloadRef()
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}
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async function reloadRef(){
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async function reloadRef() {
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const combbasis = $("#cb_combbasis").is(':checked')
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$(sel_ref).empty()
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for (const el of uniq(window.filtData.map(d =>[d.method, d.DOI.string]))) {
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for (const el of uniq(window.filtData.map(d => [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[0])
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@ -604,7 +605,7 @@ draft: false
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<ul>
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<li>Choose if you want to combine basis sets in the statistics</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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title="Theoretical best estimate">TBE</abbr> if present- is already selected)</li>
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</ul>
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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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@ -678,9 +679,11 @@ draft: false
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</fieldset>
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<fieldset>
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<legend>%T1</legend>
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<input class="range min" airia-label="Minimum value" type="number" id="T1min" step="0.01" onchange="numberRangeChange(event)" min="0" value="0">
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<input class="range min" airia-label="Minimum value" type="number" id="T1min" step="0.01"
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onchange="numberRangeChange(event)" min="0" value="0">
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<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">
|
||||
<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>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user