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QUESTDB_website/content/multipledataset.html

526 lines
18 KiB
HTML

---
title: "Multiple dataset"
date: 2019-09-27 16:41
draft: false
---
<link rel="stylesheet" type="text/css" href="/css/modal.css" />
<link rel="stylesheet" type="text/css" href="/css/form.css" />
<link rel="stylesheet" type="text/css" href="/css/table.css" />
<link rel="stylesheet" type="text/css" href="/css/color-emoji-font.css" />
<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/uniq.js"></script>
<script src="/js/processingIndicator.js"></script>
<script src="/js/noNan.js"></script>
<script src="/js/websiteFile.js"></script>
<script src="/js/getSets.js"></script>
<script src="https://cdn.rawgit.com/larsgw/citation.js/archive/citation.js/citation-0.4.0-9.js"
type="text/javascript"></script>
<script src="/js/DOICache.js"></script>
<script src="/js/nestedCheckbox.js"></script>
<script src="https://unpkg.com/simple-statistics@7.0.2/dist/simple-statistics.min.js"></script>
<script>
window.onload = async () => {
const LatexInline = ['\\(', '\\)']
var cbextl = $("#cb_exTypeList")
var allc = $("#AllowList>li:last-child")
for (const [name, value] of excitationTypes.All) {
var description = null
switch (Number(value)) {
case Number(excitationTypes.VALENCE):
description = name.toLowerCase()
break;
case Number(excitationTypes.RYDBERG):
const word = name
description = word.charAt(0).toUpperCase() + word.substring(1).toLowerCase()
break;
case Number(excitationTypes.Single):
description = name.toLowerCase()
break;
case Number(excitationTypes.Double):
description = name.toLowerCase()
break;
case Number(excitationTypes.Singlet):
description = name.toLowerCase()
break;
case Number(excitationTypes.Triplet):
description = name.toLowerCase()
break;
default:
description = null;
break;
}
$("<li/>").text(LatexInline[0] + value.LaTeX + LatexInline[1] + (description == null ? '' : ": " + description)).insertBefore(allc)
var cbli = $("<li/>")
$("<input/>", { type: "checkbox", id: "cb_" + name, name: name, value: Number(value) }).change(nestedCheckbox_change).appendTo(cbli);
$('<label />', { 'for': 'cb_' + name, text: LatexInline[0] + value.LaTeX + LatexInline[1] + (description == null ? '' : ": " + description) }).appendTo(cbli);
cbextl.append(cbli);
}
await MathJax.typesetPromise();
delete (cbextl)
delete (allc)
window.doiCache = new DOICache()
}
async function loadFiles() {
processingIndicator.isActive = true
var chks = []
var chks = $("#form_datFiles > ul > ul > li >input[type=checkbox]:checked")
var proms = Array.from(chks).map((c) => {
switch (c.value) {
case "abs":
return getAbsFilesName().map((f) => AbsDataFile.loadAsync(f));
break;
case "fluo":
return getFluoFilesName().map((f) => FluoDataFile.loadAsync(f));
break;
default:
return []
break;
}
})
window.dats = []
for (const subproms of proms) {
var sub = await Promise.all(subproms)
for (mol of uniq(sub.map(d => d.molecule))) {
submol = sub.filter(d => d.molecule == mol)
TBE = sub.find((d) => d.method.isTBE)
for (dat of submol.filter((d) => d !== TBE)) {
dat.CopyExcitationsTypeFrom(TBE)
}
}
window.dats = window.dats.concat(sub)
}
processingIndicator.isActive = false
reloadFileSelector()
await reloadSelect()
}
function reloadFileSelector() {
$("#customFiles_input").attr("value", "").attr("disabled", false)
}
async function reloadSelect() {
processingIndicator.isActive = true
radioval = $('#form_dat > fieldset > input[name=datatype]:checked').val();
const files = $("#customFiles_input")[0].files
for (file of [...files]) {
switch (radioval) {
case "abs":
var dat = await AbsDataFile.loadAsync(file)
window.dats.push(dat)
break;
case "fluo":
dat = await FluoDataFile.loadAsync(file)
window.dats.push(dat)
break;
case "ZPE":
dat = await ZPEDataFile.loadAsync(file)
window.dats.push(dat)
break;
}
}
$('#form_dat > fieldset > div > select,#sel_ref').each(function () {
$(this).empty()
})
$('#form_dat > fieldset > div > select').each(async function () {
const vals = uniq(window.dats.map((d) => {
switch ($(this).attr("name")) {
case "method":
return d.method.name
break;
case "basis":
return d.method.basis
case "DOI":
return d.DOI.string
default:
return d[$(this).attr("name")]
break;
}
}))
var sets = await getSets()
for (const val of vals) {
if (val !== null) {
$("<option/>", {
value: JSON.stringify(val)
}).text(($(this).attr("name") === "DOI" && sets.has(val)) ? sets.get(val) : val.toString()).appendTo(this)
}
}
})
$('#form_dat > input[type="submit"').prop('disabled', false);
processingIndicator.isActive = false
await reloadContent()
}
async function reloadStat() {
processingIndicator.isActive = true
var stb = $("#stat_table > tbody")
$("#graph_div").empty()
$(stb).empty()
var refstr = $("#sel_ref option:selected").val()
var sdatdic = new Map()
for (const d of window.filtData) {
const key = JSON.stringify([d.code, d.method, d.DOI.string])
if (!(sdatdic.has(key))) {
sdatdic.set(key, new Map())
}
for (const exc of d.excitations) {
const key2 = JSON.stringify([d.molecule, exc.initial, exc.final])
const keydic = sdatdic.get(key)
if ((!exc.isUnsafe || window.filterParams[0]) && ((exc.type & window.filterParams[1]) !== 0)) {
if (!(keydic.has(key2))) {
keydic.set(key2, [])
}
keydic.get(key2).push(exc.value)
}
}
}
var sdic = new Map()
for (const [key, sdat] of sdatdic) {
for (const [key2, exval] of sdat) {
if (!(sdic.has(key))) {
sdic.set(key, [])
}
sdic.get(key).push(exval - ((sdatdic.has(refstr)) ? sdatdic.get(refstr).get(key2) : NaN))
}
}
sdic.delete(refstr)
var graphdat = []
for (const [keystr, vals] of sdic) {
row = $("<tr/>")
key = JSON.parse(keystr)
key.shift()
Reflect.setPrototypeOf(key[0], method.prototype)
//Reflect.setPrototypeOf(key[1], DOI.prototype)
for (const [i, el] of key.entries()) {
var td = $("<td/>")
if (i === 1) {
var publi = doiCache.get(el, true)
const sets = await getSets()
if (sets.has(el)) {
var str = sets.get(el)
$(td).append(str)
}
$("<a/>", {
href: new DOI(el).url,
target: "_blank"
}).html(publi.format('citation', {
format: 'html',
lang: 'en-US'
})).appendTo(td)
}
else {
$(td).text(el)
}
$(row).append(td)
}
const noNanVals = (vals.every((v) => Number.isNaN(v))) ? vals : (vals.filter((v) => !Number.isNaN(v)))
const avals = noNanVals.map(v => Math.abs(v))
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)]) {
$("<td/>").text(noNanFixed(val, 2)).appendTo(row)
}
$(stb).append(row)
var box = {
x: noNanVals,
amean: ss.mean(avals).toFixed(3),
name: key[0].toString() + " MAD : " + ss.mean(avals).toPrecision(4),
type: 'box',
boxmean: 'sd'
};
graphdat.push(box)
}
var layout = {
paper_bgcolor: 'rgba(0,0,0,0)',
plot_bgcolor: 'rgba(0,0,0,0)',
gap: 0,
legend: {
traceorder: 'reversed',
},
xaxis: {
title: {
text: 'Energy (eV)',
}
},
bgcolor: '#E2E2E2',
bordercolor: '#FFFFFF',
borderwidth: 2,
// autosize: false,
width: 850,
height: 500,
margin: {
l: 0,
r: 10,
b: 15,
t: 20,
pad: 0,
},
}
Plotly.newPlot('graph_div', graphdat, layout);
processingIndicator.isActive = false
}
async function reloadContent() {
window.filterParams = [$("#cb_unsafe").prop("checked"), Array.from(Array.from($("#cb_exTypeList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0)]
doiCache.clear()
processingIndicator.isActive = true
const LatexInline = ['\\(', '\\)']
window.filtData = window.dats
$('#form_dat > fieldset > div > select').each(function () {
const prop = $(this).attr("name")
const values = $(this).val()
window.filtData = window.filtData.filter((d) => {
if (typeof values == "undefined" || values == null) {
return false
}
var val = null
switch (prop) {
case "method":
val = d.method.name
break;
case "basis":
val = d.method.basis
break;
case "DOI":
val = d.DOI.string
break;
default:
val = d[prop]
break;
}
return values.includes(JSON.stringify(val))
delete (val)
})
})
await window.doiCache.addRange(window.filtData.map((d) => d.DOI.string))
$(sel_ref).empty()
for (const el of uniq(window.filtData.map(d => [d.code, d.method, d.DOI.string]))) {
op = $("<option/>", {
value: JSON.stringify(el)
}).text(el[1])
if (el[1].name.includes("TBE")) {
$(sel_ref).prepend(op)
}
else {
$(sel_ref).append(op)
}
}
$(sel_ref).prop("selectedIndex", 0);
var data = $("#data")
$(data).empty();
if (window.filtData.length > 0) {
var sets = await getSets()
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.isCorrectedTBE && b.isCorrectedTBE) {
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/>").append(head).appendTo(table)
var tbody = $("<tbody/>").appendTo(table)
head.append(["Molecule", "Transition"].map(x => $("<th/>").text(x)))
head.append(sortedMethods.map(x => $("<th/>").text(x.toString())))
datadic = new Map()
for (const dat of paperdata) {
const key1 = 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)
if ((window.filterParams[1] & ex.type) !== 0) {
const key2 = JSON.stringify([ex.initial, ex.final, ex.type])
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)
var tr = $("<tr/>")
var tdmol = $("<td/>")
if (printmol) {
$(tdmol).text(molecule)
printmol = false
}
tr.append(tdmol)
$("<td/>").text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} (${ex[2].LaTeX}) ${LatexInline[1]}`).appendTo(tr)
var entries = Array.from(exdat.entries())
for (const method of sortedMethods) {
td = $("<td/>").addClass("NumberCell")
kv = entries.find(x => {
return JSON.stringify(method) == x[0]
})
if (kv !== undefined) {
const [val, unsafe] = kv[1]
if (unsafe) {
td.append($("<div/>", { title: "unsafe value", style: "float: left; font-family: color-emoji;" }).text('⚠'))
}
if (unsafe && !$("#cb_unsafe").is(':checked')) {
td.append($("<s/>").append(val))
}
else {
td.append(val)
}
}
tr.append(td)
}
tbody.append(tr)
}
}
}
await MathJax.typesetPromise()
}
await reloadStat()
}
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" style="font-family: color-emoji; font-weight: normal;"></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>Select a value type (Absorption, fluorescence or \(\Delta \text{ZPE}\))</li>
<li>You can add custom files if you want</li>
<li>Choose each parameters (of course you can select multiples values for each)</li>
<ul>
<li>Molecule</li>
<li>Method</li>
<li>Set</li>
<li>Allow:</li>
<ul id="AllowList">
<li>Unsafe</li>
</ul>
</ul>
<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>
<li>Now you can see the list of selected data and some statistics about these data</li>
</ol>
</p>
<form id="form_datFiles" action="javascript:loadFiles()" method="post">
<legend>Data type</legend>
<ul class="nestedCbList" style="padding-left: 0em;">
<li>
<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_fileType_All"></input>
<label for="cb_fileType_All"> All</label>
</li>
<ul class="nestedCbList">
<li>
<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_abs" value="abs" name="datatype">
<label for="cb_abs">Absorption</label>
</li>
<li>
<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_fluo" value="fluo" name="datatype">
<label for="fluo">Fluorescence</label>
</ul>
</li>
<input type="submit" value="Load files" />
</form>
<form id="form_dat" action="javascript:submitdat()" method="post">
<fieldset>
<div>
<label for="customFiles_input">Add custom data file</label>
<input type="file" multiple onchange="reloadSelect()" id="customFiles_input" disabled=true></input>
</div>
</fieldset>
<fieldset class="table">
<div style="display: inline-block;">
<label for="DOI_select">Set</label>
<select multiple id="DOI_select" name="DOI"></select>
</div>
<div style="display:inline-block">
<label for="mol_select">Molecule</label>
<select multiple id="mol_select" name="molecule"></select>
</div>
<br />
<div style="display: inline-block;">
<label for="method_select">Method</label>
<select multiple id="method_select" name="method"></select>
</div>
<div style="display: inline-block;">
<label for="basis_select">Basis</label>
<select multiple id="basis_select" name="basis"></select>
</div>
</fieldset>
<fieldset id="excitationFilter">
<legend>Filters</legend>
<ul class="nestedCbList" style="padding-left: 0em;">
<li>
<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_exType_All"></input>
<label for="cb_exType_All"> All</label>
</li>
<ul id="cb_exTypeList" class="nestedCbList">
</ul>
<li id="li_cb_unsafe">
<input type="checkbox" id="cb_unsafe" name="unsafe">
<label for="cb_unsafe">Unsafe</label>
</li>
</fieldset>
<input type="submit" disabled=true value="Load"></input>
</form>
<form id="form_ref">
<label for="sel_ref">Reference</label>
<select id="sel_ref" onchange="reloadStat()"></select>
</form>
<section id="data">
</section>
<section>
<table id="stat_table" class="datatable">
<thead>
<th>Method</th>
<th>Set</th>
<th>Min</th>
<th>Max</th>
<th>Mean</th>
<th>Absolute Mean</th>
<th>Median</th>
<th>Absolute Median</th>
<th>RMS</th>
<th>Variance</th>
<th>Standard deviation</th>
</thead>
<tbody>
</tbody>
<div id="graph_div"></div>
</table>
</section>
{{< waitModal >}}