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Add debug mode

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Mickaël Véril 2020-06-10 15:18:39 +02:00
parent 74feabe94a
commit f0673256b1
4 changed files with 101 additions and 72 deletions
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4
content/dataset.html
View File

@ -26,6 +26,7 @@ draft: false
<script src="https://unpkg.com/simple-statistics@7.0.2/dist/simple-statistics.min.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="https://cdn.jsdelivr.net/npm/bowser@2.5.3/es5.min.js"></script>
<script src="https://cdnjs.cloudflare.com/ajax/libs/js-yaml/3.13.1/js-yaml.min.js"></script> <script src="https://cdnjs.cloudflare.com/ajax/libs/js-yaml/3.13.1/js-yaml.min.js"></script>
<script src="/js/DebugMode.js"></script>
<script src="/js/numberUtils.js"></script> <script src="/js/numberUtils.js"></script>
<script> <script>
function adjustSticky() { function adjustSticky() {
@ -83,6 +84,9 @@ draft: false
} }
$("<li/>").text(txt).appendTo(extl) $("<li/>").text(txt).appendTo(extl)
var cbli = $("<li/>") var cbli = $("<li/>")
if(!DebugMode.Enabled && value==(1 << 31)){
cbli.hide()
}
$("<input/>", { type: "checkbox", id: "cb_" + name, name: name, value: Number(value) }).change(nestedCheckbox_change).appendTo(cbli); $("<input/>", { type: "checkbox", id: "cb_" + name, name: name, value: Number(value) }).change(nestedCheckbox_change).appendTo(cbli);
$('<label />', { 'for': 'cb_' + name, text: txt }).appendTo(cbli); $('<label />', { 'for': 'cb_' + name, text: txt }).appendTo(cbli);
cbextl.append(cbli); cbextl.append(cbli);

1
content/publications.html
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@ -14,6 +14,7 @@ draft: false
<script src="/js/getPublis.js"></script> <script src="/js/getPublis.js"></script>
<script src="/js/websiteFile.js"></script> <script src="/js/websiteFile.js"></script>
<script src="/js/numberUtils.js"></script> <script src="/js/numberUtils.js"></script>
<script src="/js/DebugMode.js"></script>
<script src="/js/createPubliUI.js"></script> <script src="/js/createPubliUI.js"></script>
{{< getDataFilesName >}} {{< getDataFilesName >}}
<script> <script>

19
static/js/DebugMode.js Normal file
View File

@ -0,0 +1,19 @@
class DebugMode {
static get Enabled() {
var debug = window.sessionStorage.getItem("debug")
if (debug == null) {
return false
}
else {
return Boolean(JSON.parse(debug))
}
}
static set Enabled(value) {
const newval = Boolean(value)
if (this.Enabled !== newval) {
window.sessionStorage.setItem("debug", newval)
window.location.reload()
}
}
}

149
static/js/data.js
View File

@ -1,21 +1,21 @@
class excitationTypes { class excitationTypes {
static get Valence() { return new excitationType(1<< 1, new description("Valence")) } static get Valence() { return new excitationType(1 << 1, new description("Valence")) }
static get Rydberg() { return new excitationType(1 << 2, new description("Rydberg")) } static get Rydberg() { return new excitationType(1 << 2, new description("Rydberg")) }
static get PiPis() { return new excitationType(1 << 3, new description(String.raw`\pi \rightarrow \pi^\star`,true)) } static get PiPis() { return new excitationType(1 << 3, new description(String.raw`\pi \rightarrow \pi^\star`, true)) }
static get nPis() { return new excitationType(1 << 4, new description(String.raw`n \rightarrow \pi^\star`,true)) } static get nPis() { return new excitationType(1 << 4, new description(String.raw`n \rightarrow \pi^\star`, true)) }
static get Single() { return new excitationType(1 << 5, new description("Single")) } static get Single() { return new excitationType(1 << 5, new description("Single")) }
static get Double() { return new excitationType(1 << 6, new description("Double")) } static get Double() { return new excitationType(1 << 6, new description("Double")) }
static get SingletSinglet() { return new excitationType(1 << 7, new description(String.raw`\mathrm{Singlet} \rightarrow \mathrm{Singlet}`,true)) } static get SingletSinglet() { return new excitationType(1 << 7, new description(String.raw`\mathrm{Singlet} \rightarrow \mathrm{Singlet}`, true)) }
static get SingletTriplet() { return new excitationType(1 << 8, new description(String.raw`\mathrm{Singlet} \rightarrow \mathrm{Triplet}`,true)) } static get SingletTriplet() { return new excitationType(1 << 8, new description(String.raw`\mathrm{Singlet} \rightarrow \mathrm{Triplet}`, true)) }
static get DoubletDoublet() { return new excitationType(1 << 9, new description(String.raw`\mathrm{Doublet} \rightarrow \mathrm{Doublet}`,true)) } static get DoubletDoublet() { return new excitationType(1 << 9, new description(String.raw`\mathrm{Doublet} \rightarrow \mathrm{Doublet}`, true)) }
// Max bit shifts is 31 because int are int32 So 1 << 31 are -2147483648 // Max bit shifts is 31 because int are int32 So 1 << 31 are -2147483648
static get Others() { return new excitationType(1 << 31, new description("Others"))} static get Others() { return new excitationType(1 << 31, new description("Others")) }
static get All() { return EnumUltils.getAll(this,excitationType)} static get All() { return EnumUltils.getAll(this, excitationType) }
static GetFlags(value){return EnumUltils.GetFlags(value,this,excitationType)} static GetFlags(value) { return EnumUltils.GetFlags(value, this, excitationType) }
} }
class EnumUltils{ class EnumUltils {
static getAll(enumClass,valueType) { static getAll(enumClass, valueType) {
var lst = [] var lst = []
for (const prop of Object.getOwnPropertyNames(enumClass)) { for (const prop of Object.getOwnPropertyNames(enumClass)) {
if (prop != "All") { if (prop != "All") {
@ -27,15 +27,15 @@ class EnumUltils{
} }
return lst return lst
} }
static GetFlags(value,enumClass,valueType) { static GetFlags(value, enumClass, valueType) {
return this.getAll(enumClass,valueType).filter((x) => { value & x[1] }) return this.getAll(enumClass, valueType).filter((x) => { value & x[1] })
} }
} }
class description { class description {
constructor(string,isLaTeX=false) { constructor(string, isLaTeX = false) {
this.string = string this.string = string
this.isLaTeX=isLaTeX this.isLaTeX = isLaTeX
} }
} }
class DescribedValueBase { class DescribedValueBase {
@ -48,9 +48,9 @@ class DescribedValueBase {
} }
} }
class excitationType extends DescribedValueBase{ class excitationType extends DescribedValueBase {
} }
class VertExcitationKind extends DescribedValueBase{ class VertExcitationKind extends DescribedValueBase {
} }
class code { class code {
@ -88,7 +88,7 @@ class method {
return new method(vals[0], null) return new method(vals[0], null)
} }
} }
toString(separator="/") { toString(separator = "/") {
var str = this.name; var str = this.name;
if (this.basis) { if (this.basis) {
str = str + separator + this.basis; str = str + separator + this.basis;
@ -116,23 +116,23 @@ class state {
}; };
} }
class DOI { class DOI {
constructor(doistring,IsSupporting=false) { constructor(doistring, IsSupporting = false) {
this.string = doistring this.string = doistring
this.IsSupporting = IsSupporting this.IsSupporting = IsSupporting
}; };
static fromString(str){ static fromString(str) {
const vals=str.split(",") const vals = str.split(",")
if (vals.length==1) { if (vals.length == 1) {
return new DOI(vals[0].toString()) return new DOI(vals[0].toString())
} }
else{ else {
return new DOI(vals[0].toString(),(true ? vals[1]=== true.toString() : false)) return new DOI(vals[0].toString(), (true ? vals[1] === true.toString() : false))
} }
} }
toString() { toString() {
var str=this.string; var str = this.string;
if (this.IsSupporting) { if (this.IsSupporting) {
str+=" "+"(SI)" str += " " + "(SI)"
} }
return str return str
}; };
@ -145,7 +145,7 @@ class excitationBase {
constructor(initial, final, type = '', T1 = null) { constructor(initial, final, type = '', T1 = null) {
this.initial = initial; this.initial = initial;
this.final = final this.final = final
this.type = new excitationType(0, new description(type,true)) this.type = new excitationType(0, new description(type, true))
if (type) { if (type) {
const tys = type.split(";") const tys = type.split(";")
const arrow = String.raw`\rightarrow` const arrow = String.raw`\rightarrow`
@ -173,16 +173,16 @@ class excitationBase {
} }
} }
var m = new Map([ var m = new Map([
[JSON.stringify([1,1]), excitationTypes.SingletSinglet], [JSON.stringify([1, 1]), excitationTypes.SingletSinglet],
[JSON.stringify([2,2]), excitationTypes.DoubletDoublet], [JSON.stringify([2, 2]), excitationTypes.DoubletDoublet],
[JSON.stringify([1,3]), excitationTypes.SingletTriplet], [JSON.stringify([1, 3]), excitationTypes.SingletTriplet],
]) ])
const marray=JSON.stringify([initial.multiplicity, final.multiplicity]) const marray = JSON.stringify([initial.multiplicity, final.multiplicity])
if (m.has(marray)) { if (m.has(marray)) {
this.type.Value=this.type.Value|m.get(marray) this.type.Value = this.type.Value | m.get(marray)
} }
if (this.type.Value==0) { if (this.type.Value == 0) {
this.type.Value=excitationTypes.Others.Value; this.type.Value = excitationTypes.Others.Value;
} }
this.T1 = T1 this.T1 = T1
} }
@ -230,16 +230,19 @@ class dataFileBase {
} }
CopyExcitationsTypeFrom(data) { CopyExcitationsTypeFrom(data) {
for (const ex of this.excitations) { for (const ex of this.excitations) {
const ex2=data.excitations.find((e)=>{ const ex2 = data.excitations.find((e) => {
return (JSON.stringify(e.initial)===JSON.stringify(ex.initial)) && (JSON.stringify(e.final)===JSON.stringify(ex.final)) return (JSON.stringify(e.initial) === JSON.stringify(ex.initial)) && (JSON.stringify(e.final) === JSON.stringify(ex.final))
}) })
if(ex2!==undefined){ if (ex2 !== undefined) {
console.assert(ex.type==0 || (ex2.type^(excitationTypes.Rydberg | excitationTypes.Valence)==ex.type^(excitationTypes.Rydberg | excitationTypes.Valence)),"Excitation type error",[ex,ex2,data.sourceFile]) if (DebugMode.Enabled) {
ex.type=ex2.type console.assert(ex.type == 0 || (ex2.type ^ (excitationTypes.Rydberg | excitationTypes.Valence) == ex.type ^ (excitationTypes.Rydberg | excitationTypes.Valence)), "Excitation type error", [ex, ex2, data.sourceFile])
}
ex.type = ex2.type
} }
} }
} }
static async loadAsync(file,kind=undefined) { static async loadAsync(file, kind = undefined) {
switch (trueTypeOf(file)) { switch (trueTypeOf(file)) {
case String.name: case String.name:
file = getFullDataPath(file) file = getFullDataPath(file)
@ -249,7 +252,7 @@ class dataFileBase {
var str = await getTextFromUploadedFileAsync(file) var str = await getTextFromUploadedFileAsync(file)
break break
} }
var dat = this.loadString(str,kind); var dat = this.loadString(str, kind);
dat.sourceFile = new websiteFile(file) dat.sourceFile = new websiteFile(file)
return dat return dat
} }
@ -276,11 +279,11 @@ class dataFileBase {
_OnReadRow(line) { _OnReadRow(line) {
var vals = line.match(/\([^\)]+\)|\S+/g) var vals = line.match(/\([^\)]+\)|\S+/g)
var start = new state(parseInt(vals[0], 10), parseInt(vals[1], 10), vals[2]); var start = new state(parseInt(vals[0], 10), parseInt(vals[1], 10), vals[2]);
var end = new state(parseInt(vals[3], 10), parseInt(vals[4],10), vals[5]); var end = new state(parseInt(vals[3], 10), parseInt(vals[4], 10), vals[5]);
var hasType = vals.length >= 7 && isNaN(vals[6]) var hasType = vals.length >= 7 && isNaN(vals[6])
var type = ((vals.length >= 7 && hasType) ? vals[6] : null) var type = ((vals.length >= 7 && hasType) ? vals[6] : null)
if (type==="_") { if (type === "_") {
type=null type = null
} }
if (type) { if (type) {
const m = type.match(/^\(([^\)]*)\)$/) const m = type.match(/^\(([^\)]*)\)$/)
@ -294,7 +297,7 @@ class dataFileBase {
var isUnsafe = ((vals.length >= 10 + hasType) ? vals[9 + hasType] === true.toString() : 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);
if (this.VertExcitationKind) { if (this.VertExcitationKind) {
ex.VertExcitationKind=this.VertExcitationKind ex.VertExcitationKind = this.VertExcitationKind
} }
return ex; return ex;
}; };
@ -306,10 +309,10 @@ class dataFileBase {
//if data has value //if data has value
if (match.length == 3 && match[2]) { if (match.length == 3 && match[2]) {
var val = match[2] var val = match[2]
this._OnReadMetaPair(key,val) this._OnReadMetaPair(key, val)
} }
} }
static loadString(text,kind=null) { static loadString(text, kind = null) {
// for each line with metadata // for each line with metadata
var ismetaArea = true; var ismetaArea = true;
var dat = new VertDataFile() var dat = new VertDataFile()
@ -325,43 +328,45 @@ class dataFileBase {
} }
} else { //else its row } else { //else its row
ismetaArea = false; ismetaArea = false;
dat.excitations.push(dat._OnReadRow(line,kind)); dat.excitations.push(dat._OnReadRow(line, kind));
} }
} }
} }
var stfy=dat.excitations.map(e=>JSON.stringify([e.initial,e.final])) if (DebugMode.Enabled) {
var double=[] var stfy = dat.excitations.map(e => JSON.stringify([e.initial, e.final]))
stfy.forEach(function(element, i) { var double = []
// Find if there is a duplicate or not stfy.forEach(function (element, i) {
if (stfy.indexOf(element, i + 1) >= 0) { // Find if there is a duplicate or not
// Find if the element is already in the result array or not if (stfy.indexOf(element, i + 1) >= 0) {
if (double.indexOf(element) === -1) { // Find if the element is already in the result array or not
double.push(dat.excitations[i]) if (double.indexOf(element) === -1) {
double.push(dat.excitations[i])
}
}
});
console.assert(double.length === 0, "Double found", double, dat.molecule, dat.method.toString())
if (dat.DOI.string !== "10.1021/acs.jctc.8b01205") {
for (const ex of dat.excitations) {
console.assert(Number.isNaN(ex.T1.valueOf()) | ex.T1 > 50 | ex.isUnsafe == true, "Must be unsafe", dat, ex)
} }
}
});
console.assert(double.length===0,"Double found",double,dat.molecule,dat.method.toString())
if (dat.DOI.string!=="10.1021/acs.jctc.8b01205") {
for (const ex of dat.excitations) {
console.assert(Number.isNaN(ex.T1.valueOf()) | ex.T1>50 | ex.isUnsafe==true,"Must be unsafe",dat,ex)
} }
} }
return dat return dat
} }
} }
class VertExcitationKinds{ class VertExcitationKinds {
static get Absorbtion() {return new VertExcitationKind(1, new description("Absorption"))} static get Absorbtion() { return new VertExcitationKind(1, new description("Absorption")) }
static get Fluorescence() {return new VertExcitationKind(1<<1, new description("Fluorescence"))} static get Fluorescence() { return new VertExcitationKind(1 << 1, new description("Fluorescence")) }
static get All() { return EnumUltils.getAll(this,VertExcitationKind)} static get All() { return EnumUltils.getAll(this, VertExcitationKind) }
static GetFlags(value){return EnumUltils.GetFlags(value,this,VertExcitationKind)} static GetFlags(value) { return EnumUltils.GetFlags(value, this, VertExcitationKind) }
} }
class VertDataFile extends dataFileBase { class VertDataFile extends dataFileBase {
constructor(VertExcitationKind) { constructor(VertExcitationKind) {
super() super()
this.VertExcitationKind=VertExcitationKind this.VertExcitationKind = VertExcitationKind
this.geometry = null this.geometry = null
} }
_OnReadMetaPair(key, value) { _OnReadMetaPair(key, value) {
if (key == "geom") { if (key == "geom") {
this.geometry = method.fromString(value) this.geometry = method.fromString(value)
} }
@ -369,9 +374,9 @@ class VertDataFile extends dataFileBase {
super._OnReadMetaPair(key, value) super._OnReadMetaPair(key, value)
} }
} }
_OnReadRow(line,kind) { _OnReadRow(line, kind) {
var ex=super._OnReadRow(line) var ex = super._OnReadRow(line)
ex.VertExcitationKind=kind ex.VertExcitationKind = kind
return ex return ex
} }
} }