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FIx bugs and add newtable

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This commit is contained in:
Mickaël Véril 2020-01-03 17:12:43 +01:00
parent 06ac6fdcfe
commit 2434659c95
2 changed files with 136 additions and 110 deletions
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210
content/multipledataset.html
View File

@ -23,38 +23,38 @@ draft: false
<script> <script>
window.onload = async () => { window.onload = async () => {
const LatexInline = ['\\(', '\\)'] const LatexInline = ['\\(', '\\)']
var al=$("#AllowList") var al = $("#AllowList")
var ef=$("#exitationFilter") var ef = $("#exitationFilter")
for (const [name,value] of excitationTypes.All) { for (const [name, value] of excitationTypes.All) {
var description=null var description = null
switch (Number(value)) { switch (Number(value)) {
case Number(excitationTypes.VALENCE): case Number(excitationTypes.VALENCE):
description=name.toLowerCase() description = name.toLowerCase()
break; break;
case Number(excitationTypes.RYDBERG): case Number(excitationTypes.RYDBERG):
const word=name const word = name
description=word.charAt(0).toUpperCase()+word.substring(1).toLowerCase() description = word.charAt(0).toUpperCase() + word.substring(1).toLowerCase()
break; break;
case Number(excitationTypes.Singulet): case Number(excitationTypes.Singulet):
description=name.toLowerCase() description = name.toLowerCase()
break; break;
case Number(excitationTypes.Doublet): case Number(excitationTypes.Doublet):
description=name.toLowerCase() description = name.toLowerCase()
break;
default:
description = null;
break; break;
default:
description=null;
break;
} }
$("<li/>").text(LatexInline[0]+value.LaTeX+LatexInline[1]+(description==null ?'' : ": "+ description)).appendTo(al) $("<li/>").text(LatexInline[0] + value.LaTeX + LatexInline[1] + (description == null ? '' : ": " + description)).appendTo(al)
$('<label />', { 'for': 'cb_'+name, text:LatexInline[0]+value.LaTeX+LatexInline[1]}).appendTo(ef); $('<label />', { 'for': 'cb_' + name, text: LatexInline[0] + value.LaTeX + LatexInline[1] }).appendTo(ef);
$("<input/>",{type:"checkbox",id:"cb_"+name, name:name, value:Number(value)}).appendTo(ef) $("<input/>", { type: "checkbox", id: "cb_" + name, name: name, value: Number(value) }).appendTo(ef)
} }
await MathJax.typesetPromise(); await MathJax.typesetPromise();
$("<li/>").text("Unsafe").appendTo(al) $("<li/>").text("Unsafe").appendTo(al)
$('<label/>', { 'for': 'cb_unsafe', text:"Unsafe"}).appendTo(ef); $('<label/>', { 'for': 'cb_unsafe', text: "Unsafe" }).appendTo(ef);
$("<input/>",{type:"checkbox",id:"cb_unsafe",name:"unsafe"}).appendTo(ef) $("<input/>", { type: "checkbox", id: "cb_unsafe", name: "unsafe" }).appendTo(ef)
delete(al) delete (al)
delete(ef) delete (ef)
window.doiCache = new DOICache() window.doiCache = new DOICache()
$('#form_dat > fieldset > input[type=radio]').on('change', async function (event) { $('#form_dat > fieldset > input[type=radio]').on('change', async function (event) {
processingIndicator.isActive = true processingIndicator.isActive = true
@ -114,15 +114,15 @@ draft: false
}) })
$('#form_dat > fieldset > div > select').each(async function () { $('#form_dat > fieldset > div > select').each(async function () {
const vals = uniq(window.dats.map((d) => { return d[$(this).attr("name")] })) const vals = uniq(window.dats.map((d) => { return d[$(this).attr("name")] }))
var sets=await getSets() var sets = await getSets()
for (const val of vals) { for (const val of vals) {
var op=$("<option/>", { var op = $("<option/>", {
value: JSON.stringify(val) value: JSON.stringify(val)
}) })
if ($(this).attr("name")=="DOI" && sets.has(val.toString())){ if ($(this).attr("name") == "DOI" && sets.has(val.toString())) {
$(op).text(sets.get(val.toString())) $(op).text(sets.get(val.toString()))
} }
else{ else {
$(op).text(val.toString()) $(op).text(val.toString())
} }
op.appendTo(this) op.appendTo(this)
@ -173,9 +173,9 @@ draft: false
for (const el of key) { for (const el of key) {
var td = $("<td/>") var td = $("<td/>")
if (trueTypeOf(el) == DOI.name) { if (trueTypeOf(el) == DOI.name) {
var publi = doiCache.get(el.string) var publi = doiCache.get(el.string, true)
const sets=await getSets() const sets = await getSets()
if(sets.has(el.toString())){ if (sets.has(el.toString())) {
$(td).append(sets.get(el.toString())) $(td).append(sets.get(el.toString()))
} }
$("<a/>", { $("<a/>", {
@ -191,7 +191,7 @@ draft: false
} }
$(row).append(td) $(row).append(td)
} }
const noNanVals=(vals.every((v)=> Number.isNaN(v)))? vals : (vals.filter((v) => !Number.isNaN(v))) const noNanVals = (vals.every((v) => Number.isNaN(v))) ? vals : (vals.filter((v) => !Number.isNaN(v)))
const avals = noNanVals.map(v => Math.abs(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)]) { 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(noNanPrecision(val, 3)).appendTo(row) $("<td/>").text(noNanPrecision(val, 3)).appendTo(row)
@ -250,65 +250,104 @@ draft: false
return values.includes(JSON.stringify(d[prop])) return values.includes(JSON.stringify(d[prop]))
}) })
}) })
var dtb = $("#dat_table > tbody"); await window.doiCache.addRange(window.filt.map((d) => d.DOI.string))
dtb.empty() for (const el of uniq(window.filt.map(d => [d.code, d.method, d.DOI]))) {
sel_ref = $("#sel_ref") op = $("<option/>", {
await doiCache.addRange(window.filt.map((x)=>x.DOI.string))
for (const el of uniq(window.filt.map(d=>[d.code,d.method,d.DOI])))
{
op=$("<option/>", {
value: JSON.stringify(el) value: JSON.stringify(el)
}).text(el[1]) }).text(el[1])
if(el[1].name.includes("TBE")){ if (el[1].name.includes("TBE")) {
$(sel_ref).prepend(op) $(sel_ref).prepend(op)
} }
else else {
{
$(sel_ref).append(op) $(sel_ref).append(op)
} }
} }
$(sel_ref).prop("selectedIndex",0); $(sel_ref).prop("selectedIndex", 0);
for (const d of window.filt) { var data = $("#data")
var row = $("<tr/>") if (window.filt.length > 0) {
var rowd = [] var sets = await getSets()
const els = [d.molecule, d.code, d.method, d.DOI] for (const doi of doiCache.keys()) {
var tableels = els.slice() paperdata = window.filt.filter((d) => {
if (d instanceof oneStateDataFileBase) { return d.DOI.string == doi
tableels.splice(2, 0, d.geometry) })
} var methods = uniq(paperdata.map(d => d.method))
else if (d instanceof twoStateDataFileBase) { const sortedMethods = methods.sort((a, b) => {
tableels.splice(2, 0, [d.GS, d.ES]) if (a.isTBE && !b.isTBE) {
} return -1
tdtemp=$("<td/>") }
for (const el of tableels) { else if (a.isTBE && b.isTBE) {
td=$("<td/>") if (!a.isCorrected && b.isCorrected) {
if (trueTypeOf(el) == DOI.name) { return -1
var publi = doiCache.get(el.string) }
const sets=await getSets() else {
if(sets.has(el.toString())){ return 1
$(td).append(sets.get(el.toString())) }
}
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) {
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])
} }
$("<a/>", {
href: el.url,
target: "_blank",
}).html(publi.format('citation', {
format: 'html',
lang: 'en-US'
})).appendTo(td)
} }
else if(el==null){ for (const [molecule, moldat] of datadic.entries()) {
$(td).text(String.empty) 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 = $("<td/>")
kv = entries.find(x => {
return JSON.stringify(method) == x[0]
})
if (kv !== undefined) {
const [val,unsafe]=kv[1]
if (unsafe) {
td.append($("<div/>",{title:"unsafe value",style:"float: left"}).text('⚠'))
}
td.append(val)
}
tr.append(td)
}
tbody.append(tr)
}
} }
else{
$(td).text(el)
}
$(row).append(td)
} }
$(tdtemp).clone().append($("<a/>", { await MathJax.typesetPromise()
target: "_blank",
href: await d.sourceFile.getViewerURL()
}).text("Go to file")).appendTo(row)
$(dtb).append(row)
} }
await reloadStat() await reloadStat()
} }
@ -333,7 +372,8 @@ draft: false
<ul id="AllowList"> <ul id="AllowList">
</ul> </ul>
</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>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> <li>Now you can see the list of selected data and some statistics about these data</li>
</ol> </ol>
</p> </p>
@ -375,21 +415,7 @@ draft: false
<label for="sel_ref">Reference</label> <label for="sel_ref">Reference</label>
<select id="sel_ref" onchange="reloadStat()"></select> <select id="sel_ref" onchange="reloadStat()"></select>
</form> </form>
<section> <section id="data">
<table id="dat_table" class="datatable">
<thead>
<th>Molecule</th>
<th>Code</th>
<th id="Geom_th" hidden=true>Geometry</th>
<th id="GSGeom_th" hidden=true>Ground state geometry</th>
<th id="ESGeom_th" hidden=true>Excited state geometry</th>
<th>Method</th>
<th>Publication</th>
<th>File</th>
</thead>
<tbody>
</tbody>
</table>
</section> </section>
<section> <section>
<table id="stat_table" class="datatable"> <table id="stat_table" class="datatable">

36
static/js/data.js
View File

@ -72,6 +72,12 @@ class method {
} }
return str; return str;
} }
get isTBE(){
return /^TBE/.test(this.name)
}
get isCorrected(){
return /corr$/.test(this.name)
}
} }
class state { class state {
@ -102,11 +108,11 @@ class DOI {
} }
class excitationBase { class excitationBase {
constructor(initial, final, type=null, T1=null) { constructor(initial, final, type='', T1=null) {
this.initial = initial; this.initial = initial;
this.final = final this.final = final
this.type=0 this.type=new excitationType(0,type)
if (type !== null) { if (type !== "") {
const tys = type.split(";") const tys = type.split(";")
const arrow = String.raw`\rightarrow` const arrow = String.raw`\rightarrow`
for (const ty of tys) { for (const ty of tys) {
@ -114,20 +120,20 @@ class excitationBase {
const [initialt, finalt] = ty.split(arrow, 2) const [initialt, finalt] = ty.split(arrow, 2)
const initialts = initialt.split(",") const initialts = initialt.split(",")
if (initialts.length==2||initialts.length==2){ if (initialts.length==2||initialts.length==2){
this.type = this.type | excitationTypes.Singulet this.type.value = this.type | excitationTypes.Singulet
} }
else{ else{
this.type = this.type | excitationTypes.Doublet this.type.value = this.type | excitationTypes.Doublet
} }
const finalts = finalt.split(",").map(x => x.trim()) const finalts = finalt.split(",").map(x => x.trim())
if (initialts.includes("n") && finalts.includes(String.raw`\pi^\star`)) { if (initialts.includes("n") && finalts.includes(String.raw`\pi^\star`)) {
this.type = this.type | excitationTypes.PiPis this.type.value = this.type | excitationTypes.PiPis
} else if (initialts.includes(String.raw`\pi`) in initialts && finals.includes(String.raw`\pi^\star`)) { } else if (initialts.includes(String.raw`\pi`) in initialts && finals.includes(String.raw`\pi^\star`)) {
this.type = this.type | excitationTypes.PiPis this.type.value = this.type | excitationTypes.PiPis
} else if (ty.includes(String.raw`\pi^\star`)) { } else if (ty.includes(String.raw`\pi^\star`)) {
this.type = this.type | excitationTypes.RYDBERG this.type.value = this.type | excitationTypes.RYDBERG
} else if (ty.includes(String.raw`\mathrm{V}`)) { } else if (ty.includes(String.raw`\mathrm{V}`)) {
this.type = this.type | excitationTypes.VALENCE this.type.value = this.type | excitationTypes.VALENCE
} }
} }
} }
@ -172,12 +178,6 @@ class dataFileBase {
this.DOI = null this.DOI = null
this.sourceFile=null this.sourceFile=null
} }
get isTBE(){
return /^TBE/.test(this.method.name)
}
get isCorrected(){
return /corr$/.test(this.method.name)
}
static async loadAsync(file) { static async loadAsync(file) {
switch (trueTypeOf(file)) { switch (trueTypeOf(file)) {
case String.name: case String.name:
@ -243,9 +243,9 @@ class dataFileBase {
} }
} }
var val=((vals.length>=7+hasType) ? parseFloat(vals[6+hasType], 10): NaN) var val=((vals.length>=7+hasType) ? parseFloat(vals[6+hasType], 10): NaN)
var oscilatorForces=((vals.length>=9+hasType) ? parseFloat(vals[8+hasType],10): NaN) var oscilatorForces=((vals.length>=8+hasType) ? parseFloat(vals[7+hasType],10): NaN)
var T1=((vals.length>=10+hasType) ? parseFloat(vals[9+hasType],10): NaN) var T1=((vals.length>=9+hasType) ? parseFloat(vals[8+hasType],10): NaN)
var isUnsafe=((vals.length>=11+hasType) ? parseFloat(vals[10+hasType],10): false) var isUnsafe=((vals.length>=10+hasType) ? vals[9+hasType]===true.toString(): false)
var ex = new excitationValue(start, end, type, val,oscilatorForces,T1,isUnsafe); var ex = new excitationValue(start, end, type, val,oscilatorForces,T1,isUnsafe);
dat.excitations.push(ex); dat.excitations.push(ex);
}; };