diff --git a/content/dataset.html b/content/dataset.html
index 91b41355..f25543df 100644
--- a/content/dataset.html
+++ b/content/dataset.html
@@ -95,16 +95,15 @@ draft: false
}
async function loadFiles() {
processingIndicator.isActive = true
- var chks = []
var data = await loadAllData()
window.defaultDats = []
for (const sub of Object.values(data)) {
- for (const doi of uniq(sub.map(d => (d.DOI == null ? "" : d.DOI.string)))) {
- const subdoi = sub.filter(d => (d.DOI == null ? "" : d.DOI.string) === doi)
+ for (const doi of new Set(sub.map(d => d.DOI))) {
+ const subdoi = sub.filter(d => (d.DOI == null ? "" : d.DOI) === doi)
for (mol of uniq(subdoi.map(d => d.molecule))) {
const submol = subdoi.filter(d => d.molecule === mol)
const source = submol.find((d) => {
- if ((d.DOI == null ? "" : d.DOI.string) === "10.1021/acs.jctc.8b01205") {
+ if ((d.DOI == null ? "" : d.DOI) === "10.1021/acs.jctc.8b01205") {
return d.method.name === "CASPT2" && d.method.basis === "aug-cc-pVDZ"
} else {
return d.method.isTBE
@@ -120,7 +119,7 @@ draft: false
window.defaultDats = window.defaultDats.concat(sub)
}
- await doiCache.addRange(Array.from(new Set(window.defaultDats.filter(d => d.DOI !== null).map(d => d.DOI.string))))
+ await doiCache.addRange(Array.from(new Set(window.defaultDats.filter(d => d.DOI !== null).map(d => d.DOI))))
window.defaultDats = window.defaultDats.sort((datfa, datfb) => {
const DOIa = datfa.DOI
const DOIb = datfb.DOI
@@ -134,8 +133,8 @@ draft: false
return -1
}
else {
- const puba = doiCache.get(DOIa.string).format('data', { format: 'object' })[0]
- const pubb = doiCache.get(DOIb.string).format('data', { format: 'object' })[0]
+ const puba = doiCache.get(DOIa).format('data', { format: 'object' })[0]
+ const pubb = doiCache.get(DOIb).format('data', { format: 'object' })[0]
return pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb)
}
})
@@ -189,8 +188,7 @@ draft: false
if (!isLast) {
await reloadSelect(afters.prop("name"))
}
- const fillArray = ["molecule"]
- if (fillArray.includes(afters.prop("name"))) {
+ if (afters.prop("name") ==="molecule"){
selectSelectAll(afters.first())
}
}
@@ -291,13 +289,14 @@ draft: false
case "basis":
return data.method.basis
case "DOI":
- return data.DOI === null ? "" : data.DOI.string
+ return data.DOI === null ? "" : data.DOI
default:
return data[name]
break;
}
}
async function reloadStat() {
+ const publis = await publiDB.loadAsync()
processingIndicator.isActive = true
var stb = $("#stat_table > tbody")
$("#graph_div").empty()
@@ -306,10 +305,12 @@ draft: false
var sdatdic = new Map()
for (const d of window.filtData) {
const key = JSON.stringify(d.method)
+ const doi = (d.DOI == null ? "" : d.DOI)
+ const SetName = publis.findSetNameFromDOI(doi,true)
if (!(sdatdic.has(key))) {
sdatdic.set(key, new Map())
}
- const myT1s = T1ref.get(d.DOI == null ? "" : d.DOI.string).get(d.molecule)
+ const myT1s = T1ref.get(SetName).get(d.molecule)
for (const exc of d.excitations) {
var allowT1 = false
const T1Key = JSON.stringify((exc.initial, exc.final))
@@ -322,7 +323,7 @@ draft: false
allowT1 = true
}
}
- const key2 = JSON.stringify([d.molecule, exc.initial, exc.final, exc.cVertExcitationKind])
+ const key2 = JSON.stringify([d.molecule, exc.initial, exc.final, exc.VertExcitationKind])
const keydic = sdatdic.get(key)
if ((!exc.isUnsafe || window.filterParams.unsafe) && ((exc.type & window.filterParams.exType) !== 0) && ((exc.VertExcitationKind & window.filterParams.exVertKind) !== 0) && allowT1) {
if (!(keydic.has(key2))) {
@@ -406,6 +407,7 @@ draft: false
}
}
doiCache.clear()
+ const publis = await publiDB.loadAsync()
processingIndicator.isActive = true
window.filtData = window.dats
getAllSelect().each(function () {
@@ -420,14 +422,15 @@ draft: false
})
})
window.T1ref = new Map()
- var dois = new Set(window.filtData.map((d) => d.DOI === null ? "" : d.DOI.string))
+ var dois = new Set(window.filtData.map((d) => d.DOI === null ? "" : d.DOI))
var mols = new Set(window.filtData.map((d) => d.molecule))
await window.doiCache.addRange(dois)
for (const doi of dois) {
- window.T1ref.set(doi, new Map())
+ const setName = publis.findSetNameFromDOI(doi,true)
+ window.T1ref.set(setName, new Map())
for (const mol of mols) {
- window.T1ref.get(doi).set(mol, new Map())
- var TBESortdat = window.dats.filter(d => (d.DOI === null ? "" : d.DOI.string) === doi && d.molecule === mol).sort((d1, d2) => {
+ window.T1ref.get(setName).set(mol, new Map())
+ var TBESortdat = window.dats.filter(d => (d.DOI === null ? "" : d.DOI) === doi && d.molecule === mol).sort((d1, d2) => {
if (d1.method.isTBE && !d2.method.isTBE) {
return -1
} else if (!d1.method.isTBE && d2.method.isTBE) {
@@ -445,13 +448,13 @@ draft: false
})
if (TBESortdat.length > 0 && TBESortdat[0].method.isTBE) {
for (const exc of TBESortdat[0].excitations) {
- window.T1ref.get(doi).get(mol).set(JSON.stringify((exc.initial, exc.final)), exc.T1)
+ window.T1ref.get(setName).get(mol).set(JSON.stringify((exc.initial, exc.final)), exc.T1)
}
}
}
}
$(sel_ref).empty()
- for (const el of uniq(window.filtData.map(d => [d.method, (d.DOI === null ? null : d.DOI.string)]))) {
+ for (const el of uniq(window.filtData.map(d => [d.method, (d.DOI === null ? null : d.DOI)]))) {
op = $("", {
value: JSON.stringify(el)
}).text(el[0])
@@ -466,12 +469,11 @@ draft: false
var data = $("#data")
$(data).empty();
if (window.filtData.length > 0) {
- var publis = await publiDB.loadAsync()
var PreviousSetName = undefined
var CurrentsetName = undefined
for (const doi of doiCache.keys()) {
paperdata = window.filtData.filter((d) => {
- return (d.DOI === null ? "" : d.DOI.string) == doi
+ return (d.DOI === null ? "" : d.DOI) == doi
})
var methods = uniq(paperdata.map(d => d.method))
const sortedMethods = methods.sort((a, b) => {
@@ -512,8 +514,10 @@ draft: false
adjustSticky();
datadic = new Map()
for (const dat of paperdata) {
+ const doi = (dat.DOI == null ? "" : dat.DOI)
+ const setName = publis.findSetNameFromDOI(doi,true)
const key1 = dat.molecule;
- const myT1s = T1ref.get(dat.DOI == null ? "" : dat.DOI.string).get(dat.molecule)
+ const myT1s = T1ref.get(setName).get(dat.molecule)
if (!datadic.has(key1)) {
datadic.set(key1, new Map())
}
@@ -611,8 +615,6 @@ draft: false
async function submitdat() {
if (!DebugMode.Enabled) {
window.onbeforeunload = () => { return ''; }
- window.onbeforeunload = () => { return ''; }
- window.onbeforeunload = () => { return ''; }
}
await reloadContent();
}
@@ -630,7 +632,7 @@ draft: false
On this page you can compare multiple dataset and have some statistics to evaluate method accuracy (All fields marked
with a red asterisk (*) are mandatory).
-