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QUESTDB_website/content/multipledataset.html

608 lines
22 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/emoji.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="/js/selectSelectAll.js"></script>
<script src="https://unpkg.com/simple-statistics@7.0.2/dist/simple-statistics.min.js"></script>
<script src="https://cdn.jsdelivr.net/npm/bowser@2.5.3/es5.min.js"></script>
<script src="/js/numberUtils.js"></script>
<script>
function adjustSticky() {
const height = $("nav").height()
$("thead.sticky > tr > th ").css("top", height)
}
window.onload = async () => {
window.browser = bowser.getParser(window.navigator.userAgent);
$("input[type='checkbox']:checked").trigger("change")
adjustSticky();
$(window).resize(adjustSticky)
const LatexInline = ['\\(', '\\)']
var slist = $("#SelectList")
getAllSelect().each(function () {
$("<li/>").text($('label[for="' + $(this).attr('id') + '"]').text()).appendTo(slist)
})
$('[data-needbrowser],[data-neednotbrowser]').each(function () {
function test(key, value) {
switch (key) {
case "Engine":
return value.some((v) => browser.isEngine(v))
break;
case "Browser":
return value.some((v) => browser.isBrowser(v))
case "Platform":
return value.some((v) => browser.isPlatform(v))
case "OS":
return value.some((v) => browser.isOS(v))
default:
return true
break;
}
}
const needdata = $(this).data("needbrowser")
const neednotdata = $(this).data("neednotbrowser")
const need = ((needdata == null) ? true : Object.entries(needdata).every(kv => test(kv[0], kv[1])))
const neednot = ((neednotdata == null) ? true : Object.entries(neednotdata).some(kv => !test(kv[0], kv[1])))
if (need && neednot) {
$(this).show()
} else {
$(this).hide()
}
})
var cbextl = $("#cb_exTypeList")
var extl = $("#exTypeList")
var vertkindtl = $("#exVertKindList")
for (const [name, value] of VertExcitationKinds.All) {
$("<li/>").text(name).appendTo(vertkindtl)
}
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)).appendTo(extl)
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 (extl)
delete (vertkindtl)
window.doiCache = new DOICache()
await loadFiles()
}
async function loadFiles() {
processingIndicator.isActive = true
var chks = []
proms = []
proms.push(getAbsFilesName().map((f) => VertDataFile.loadAsync(f, VertExcitationKinds.Absorbtion)));
proms.push(getFluoFilesName().map((f) => VertDataFile.loadAsync(f, VertExcitationKinds.Fluorescence)))
window.defaultDats = []
for (const subproms of proms) {
const sub = await Promise.all(subproms)
for (const doi of uniq(sub.map(d => d.DOI.string))) {
const subdoi = sub.filter(d => d.DOI.string === doi)
for (mol of uniq(subdoi.map(d => d.molecule))) {
const submol = subdoi.filter(d => d.molecule === mol)
const TBE = submol.find((d) => d.method.isTBE)
if (TBE !== undefined) {
for (dat of submol.filter((d) => d !== TBE)) {
dat.CopyExcitationsTypeFrom(TBE)
}
}
}
}
window.defaultDats = window.defaultDats.concat(sub)
}
processingIndicator.isActive = false
reloadCustomFiles()
}
async function reloadCustomFiles() {
window.dats = window.defaultDats;
const kinds = new Map([["file_abs", VertExcitationKinds.Absorbtion], ["file_fluo", VertExcitationKinds.Fluorescence]])
for (const el of $('#form_dat > fieldset > div > input[type="file"')) {
if (kinds.has(el.name)) {
for (const f of el.files) {
const dat = await VertDataFile.loadAsync(f, kinds.get(this.name))
window.dats.push(dat)
}
}
}
reloadSelect("DOI")
}
async function clearSelect(BeforeName = null) {
var selects = ((BeforeName == null) ? getAllSelect() : getAllSelectAfter(BeforeName, true))
selects.add($('#sel_ref'))
selects.each(function () {
$(this).empty()
})
}
function getAllSelect() {
return $('#form_dat > fieldset > div > select')
}
function getAllSelectAfter(Name, include = false) {
const selects = getAllSelect()
var index = selects.index($(`[name="${Name}"]`))
if (!include) {
index++
}
return selects.slice(index)
}
function getAllSelectBefore(Name, include = false) {
const selects = getAllSelect()
var index = selects.index($(`[name="${Name}"]`))
if (include) {
index++
}
return selects.slice(0, index)
}
async function reloadNextSelect(e) {
const afters = getAllSelectAfter(e.target.name)
const isLast = afters.length == 0
if (!isLast) {
await reloadSelect(afters.prop("name"))
}
const fillArray = ["molecule"]
if (fillArray.includes(afters.prop("name"))) {
selectSelectAll(afters.first())
}
var submit = $(e.target.form).find(':submit')
submit.prop("disabled", !isLast)
}
async function reloadSelect(name) {
clearSelect(name)
var selects = getAllSelectBefore(name, true)
var currentselect = selects.last()
selects = selects.slice(0, selects.length - 1)
const vals = uniq(window.dats.filter(d => {
return Array.from(selects).every((el) => {
return $(el).val().includes(getSelectValue(d, el.name))
})
}).map((d) => getSelectValue(d, name)))
const sets = (name === "DOI") ? await getSets() : undefined
for (const val of vals) {
if (val !== null) {
$("<option/>", {
value: val
}).text((name === "DOI" && sets.has(val)) ? sets.get(val) : val.toString()).appendTo(currentselect)
}
}
}
function getSelectValue(data, name) {
switch (name) {
case "method":
return data.method.name
break;
case "basis":
return data.method.basis
case "DOI":
return data.DOI.string
default:
return data[name]
break;
}
}
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, exc.cVertExcitationKind])
const keydic = sdatdic.get(key)
if ((!exc.isUnsafe || window.filterParams[0]) && ((exc.type & window.filterParams[1]) !== 0) && ((exc.VertExcitationKind & window.filterParams[2]) !== 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($("#cb_exTypeList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0), Array.from(Array.from($("#cb_exVertKindList>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
}
return values.includes(getSelectValue(d, prop))
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/>").addClass("sticky").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().split('-').join('\u2011'))))
adjustSticky();
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) && ((window.filterParams[2] & ex.VertExcitationKind) !== 0)) {
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/>")
var tdmol = $("<td/>")
if (printmol) {
$(tdmol).text(molecule)
printmol = false
}
tr.append(tdmol)
var Vertkindtext = ""
if (ex[3].Value == VertExcitationKinds.Fluorescence.Value) {
Vertkindtext = String.raw`[${VertExcitationKinds.Fluorescence.LaTeX}]`
}
$("<td/>").text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext}(${ex[2].LaTeX}) ${LatexInline[1]}`).appendTo(tr)
var entries = Array.from(exdat.entries())
for (const method of sortedMethods) {
td = $("<td/>").addClass("NumberCell")
kv = entries.find(x => {
return JSON.stringify(method) == x[0]
})
if (kv !== undefined) {
const [val, unsafe] = kv[1]
if (unsafe) {
td.append($("<span/>", { title: "unsafe value", role: "img", "aria-label": "Warning" }).addClass("emoji").text('⚠'))
}
if (unsafe && !$("#cb_unsafe").is(':checked')) {
td.append($("<s/>").append(val.toString()))
}
else {
td.append(val.toString())
}
}
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" 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"]}'>CMD</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>
</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_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>
<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 class="sticky">
<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 >}}