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QUESTDB_website/content/singledataset.html

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---
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title: "Single dataset"
date: 2019-08-29 09:00
draft: false
---
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<link rel="stylesheet" type="text/css" href="/css/modal.css" />
<script src="/js/processingIndicator.js" type="text/javascript"></script>
<script src="/js/data.js" type="text/javascript"></script>
<script src="/js/loadAllData.js" type="text/javascript"></script>
<script src="/js/getFullDataPath.js" type="text/javascript"></script>
<script src="/js/getTextFromFile.js" type="text/javascript"></script>
<script src="/js/trueTypeOf.js" type="text/javascript"></script>
<script src="/js/noNan.js"></script>
<script src="/js/websiteFile.js"></script>
{{< getDataFilesName >}}
<script>
window.onload = async function () {
window.Cite = require('citation-js');
window.dats = await loadAllData()
window.data = new CombinedData()
molecules = new Set(Object.values(window.dats).flat().map((d) => d.molecule))
for (const el of molecules) {
$("<option/>", { value: el }).text(el).appendTo($("#select_mol"))
}
}
function select_mol_onchange(event) {
update_mol(event.target.value)
}
function select_abs_onchange(event) {
update_abs(window.dats["abs"][event.target.value])
}
function select_fluo_onchange(event) {
update_fluo(window.dats["fluo"][event.target.value])
}
function select_ZPE_onchange(event) {
update_ZPE(window.dats["ZPE"][event.target.value])
}
async function update_mol(molecule) {
processingIndicator.isActive = true
for (const [key, dat] of Object.entries(window.dats)) {
var s = $(String.raw`#select_${key}`)
$(s).find('option[value!=""]').remove()
$(s).find('option[value=""]').first().prop('selected', true)
dat.forEach((val, index) => {
if (val.molecule == molecule) {
$("<option/>", { value: index }).text(val.method.toString()).appendTo(s)
}
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})
}
processingIndicator.isActive = false
}
async function update_abs(abs) {
window.data.Abs = abs
reload()
}
async function update_fluo(fluo) {
window.data.Fluo = fluo
reload()
}
async function update_ZPE(ZPE) {
window.data.ZPE = ZPE
reload()
}
async function clear() {
$("#ex_table > tbody,data_par").each(() => {
$(this).empty()
})
}
async function reload() {
processingIndicator.isActive = true
clear()
const LatexInline = ['\\(', '\\)']
var md = [];
var els = [];
var customRenderingProp = ["excitations", "sourceFile"]
const fullNames={
Abs:'Absorption',
Fluo:"Fluorescence",
ZPE:"ZPE"
}
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for (const key of Object.keys(window.data)) {
if (window.data[key] != null) {
md.push(fullNames[key])
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for (const prop of Object.keys(window.data[key])) {
if (!(customRenderingProp.includes(prop)))
md.push([prop, window.data[key][prop]])
}
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md.push(window.data[key].DOI)
md.push(window.data[key].sourceFile)
}
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}
sec = $("#meta_sec")
$(sec).empty()
for (const element of md) {
switch (trueTypeOf(element)) {
case "string":
$("<h2/>").text(element).appendTo(sec)
break;
case "doi":
var publi = await Cite.async(element.string)
var output = publi.format('bibliography', {
format: 'html',
template: 'apa',
lang: 'en-US'
})
$("<a/>", {
href: element.url,
target: "_blank"
}).html(output).appendTo(sec)
break
case "websiteFile":
$("<a/>", {
href: element.url,
target: "_blank",
href: element.getViewerURL()
}).text("Go to file").appendTo(sec)
break
case "Array":
k = element[0]
v = element[1]
k = k.charAt(0).toUpperCase() + k.slice(1)
$("<div/>").text(k + ': ' + v).appendTo(sec)
break;
}
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}
var tb = $("#ex_table > tbody");
$(tb).empty()
for (const el of window.data.excitations) {
row = $("<tr/>")
var rowd = []
rowd.push(String.raw`${LatexInline[0]} ${el.initial.toLaTeX()} \rightarrow ${el.final.toLaTeX()}${LatexInline[1]}`)
var e = [el.Eabs, el.Efluo, el.EZPE, el.Eadia, el.Ezz]
e.forEach((val) => rowd.push(noNanPrecision(val, 3)))
for (d of rowd) {
$("<td/>").text(d).appendTo(row)
}
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tb.append(row)
}
await MathJax.typesetPromise();
$("#ex_sec").attr("hidden", false)
await MathJax.typesetPromise();
processingIndicator.isActive = false
}
</script>
<p>
In this page you can calculate \(E_\text{adia}\) \(E_\text{0-0}\) from \(E_\text{abs}\) \(E_\text{fluo}\) and \(\Delta
E_\text{ZPE}\)
For this select a method for absorption, fluorescence or ZPE
</p>
<form>
<div>
<label for="select_mol">Select a molecule</label>
<select id="select_mol" onchange="select_mol_onchange(event)">
<option value="" disabled=true selected=true>Select a molecule</option>
</select>
</div>
<div>
<label for="select_abs">Select an absorption method</label>
<select id="select_abs" onchange="select_abs_onchange(event)">
<option value="" disabled=true selected=true>Select an absorption method</option>
</select>
</div>
<div>
<label for="select_fluo">Select a fluorescence method</label>
<select id="select_fluo" onchange="select_fluo_onchange(event)">
<option value="" disabled=true selected=true>Select a fluorescence method</option>
</select>
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</div>
<div>
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<label for="select_ZPE">Select a ZPE method</label>
<select id="select_ZPE" onchange="select_ZPE_onchange(event)">
<option value="" disabled=true selected=true>Select a ZPE method</option>
</select>
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</div>
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</form>
<h1>Data</h1>
<section id=data>
<section id="meta_sec"></section>
<section id="ex_sec" hidden=true>
<h2>Excitation</h2>
<table id="ex_table">
<thead>
<th>Transition</th>
<th>\(E_\text{abs}\)</th>
<th>\(E_\text{fluo}\)</th>
<th>\(\Delta E_\text{ZPE}\)</th>
<th>\(E_\text{adia}\)</th>
<th>\(E_\text{0-0}\)</th>
</thead>
<tbody></tbody>
</table>
</section>
</section>
{{< waitModal >}}