mirror of
https://github.com/LCPQ/QUESTDB_website.git
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401 lines
11 KiB
JavaScript
401 lines
11 KiB
JavaScript
class excitationTypes {
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static get VALENCE() { return new excitationType(1, String.raw`\mathrm{V}`) }
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static get RYDBERG() { return new excitationType(1 << 1, String.raw`\mathrm{R}`) }
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static get PiPis() { return new excitationType(1 << 2, String.raw`\pi \rightarrow \pi^\star`) }
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static get nPis() { return new excitationType(1 << 3, String.raw`n \rightarrow \pi^\star`) }
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static get Single() { return new excitationType(1 << 4, "S") }
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static get Double() { return new excitationType(1 << 5, "D") }
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static get Singulet() { return new excitationType(1 << 6, "1") }
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static get Triplet() { return new excitationType(1 << 7, "3") }
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// Max bit shifts is 31 because int are int32 So 1 << 31 are -2147483648
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static get Others() { return new excitationType(1 << 31, String.raw`\mathrm{Others}`) }
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static get All() {
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var lst = []
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for (const prop of Object.getOwnPropertyNames(excitationTypes)) {
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if (prop != "All") {
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const value = excitationTypes[prop]
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if (trueTypeOf(value) == excitationType.name) {
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lst.push([prop, value])
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}
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}
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}
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return lst
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}
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static GetFlags(value) {
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return this.All().filter((x) => { value & x[1] })
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}
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}
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class excitationType {
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constructor(value, laTeX) {
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this.Value = value;
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this.LaTeX = laTeX
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}
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valueOf() {
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return this.Value;
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}
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}
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class code {
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constructor(name, version) {
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this.name = name;
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this.version = version;
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};
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toString() {
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var str = this.name;
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if (this.version) {
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str = str + ' (' + this.version + ')';
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}
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return str;
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}
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static fromString(str) {
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var vals = str.split(",")
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if (vals.length >= 2) {
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return new code(vals[0], vals[1]);
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} else {
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return new code(vals[0], null);
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}
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}
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}
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class method {
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constructor(name, basis = null) {
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this.name = name;
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this.basis = basis;
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}
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static fromString(str) {
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var vals = str.split(",")
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if (vals.length == 2) {
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return new method(vals[0], vals[1]);
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}
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else {
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return new method(vals[0], null)
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}
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}
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toString() {
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var str = this.name;
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if (this.basis) {
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str = str + '/' + this.basis;
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}
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return str;
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}
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get isTBE() {
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return /^TBE/.test(this.name)
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}
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get isCorrected() {
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return /corr$/.test(this.name)
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}
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}
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class state {
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constructor(number, multiplicity, symetry) {
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this.number = number;
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this.multiplicity = multiplicity;
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this.symetry = symetry;
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};
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toString() {
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var str = this.number + ' ^' + this.multiplicity + this.symetry;
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return str;
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};
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toLaTeX() {
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var tex = String.raw`${this.number}\:^{${this.multiplicity}}\mathrm{${this.symetry}}`;
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return tex;
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};
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}
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class DOI {
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constructor(doistring,IsSupporting=false) {
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this.string = doistring
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this.IsSupporting = IsSupporting
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};
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static fromString(str){
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const vals=str.split(",")
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if (vals.length==1) {
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return new DOI(vals[0].toString())
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}
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else{
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return new DOI(vals[0].toString(),(true ? vals[1]=== true.toString() : false))
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}
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}
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toString() {
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var str=this.string;
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if (this.IsSupporting) {
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str+=" "+"(SI)"
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}
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return str
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};
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get url() {
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return new URL(this.string, 'https://doi.org').toString()
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}
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}
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class excitationBase {
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constructor(initial, final, type = '', T1 = null) {
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this.initial = initial;
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this.final = final
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this.type = new excitationType(0, type)
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if (type !== "") {
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const tys = type.split(";")
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const arrow = String.raw`\rightarrow`
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for (const ty of tys) {
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if (ty.includes(arrow)) {
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const [initialt, finalt] = ty.split(arrow, 2)
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const initialts = initialt.split(",").map(x => x.trim())
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const finalts = finalt.split(",").map(x => x.trim())
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if (initialts.length == 2 && finalts.length == 2) {
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this.type.Value = this.type | excitationTypes.Double
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}
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else if (initialts.length == 1 && finalt.length == 1) {
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this.type.Value = this.type | excitationTypes.Single
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}
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if (initialts.includes("n") && finalts.includes(String.raw`\pi^\star`)) {
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this.type.Value = this.type | excitationTypes.nPis
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} else if (initialts.includes(String.raw`\pi`) && finalts.includes(String.raw`\pi^\star`)) {
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this.type.Value = this.type | excitationTypes.PiPis
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}
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} else if (ty.includes(String.raw`\mathrm{R}`)) {
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this.type.Value = this.type | excitationTypes.RYDBERG
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} else if (ty.includes(String.raw`\mathrm{V}`)) {
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this.type.Value = this.type | excitationTypes.VALENCE
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}
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}
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}
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switch (final.multiplicity) {
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case 1:
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this.type.Value=this.type|excitationTypes.Singulet
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break;
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case 3:
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this.type.Value=this.type|excitationTypes.Triplet
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break;
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}
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if (this.type.Value==0) {
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this.type.Value=excitationTypes.Others.Value;
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}
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this.T1 = T1
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}
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}
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class excitationValue extends excitationBase {
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constructor(initial, final, type, value, oscilatorForces = null, T1 = null, isUnsafe = false) {
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super(initial, final, type, T1)
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this.value = value
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this.oscilatorForces = oscilatorForces
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this.isUnsafe = isUnsafe
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}
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}
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class excitation extends excitationBase {
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constructor(initial, final, Eabs, Efluo, EZPE) {
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super(initial, final)
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this.Eabs = Eabs
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this.Efluo = Efluo
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this.EZPE = EZPE
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}
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get Eadia() {
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return (this.Eabs + this.Efluo) / 2
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}
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get Ezz() {
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return this.Eadia - this.EZPE
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}
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toString() {
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return this.start + ', ' + this.end + ', ' + noNanPrecision(this.Eabs, 3);
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}
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}
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class dataFileBase {
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constructor() {
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this.molecule = ''
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this.comment = ""
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this.code = null
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this.method = null
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this.excitations = []
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this.DOI = null
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this.sourceFile = null
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}
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static async loadAsync(file) {
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switch (trueTypeOf(file)) {
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case String.name:
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file = getFullDataPath(file)
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var str = await getTextFromFileUrlAsync(file)
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break;
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case File.name:
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var str = await getTextFromUploadedFileAsync(file)
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break
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}
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var dat = this.loadString(str);
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dat.sourceFile = new websiteFile(file)
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return dat
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}
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static readmetaPair(key, value, dat) {
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switch (key) {
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case "molecule":
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dat.molecule = value
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break;
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case "comment":
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dat.comment = value
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break;
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case "code":
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dat.code = code.fromString(value)
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break;
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case "method":
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dat.method = method.fromString(value)
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break;
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case "doi":
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dat.DOI = DOI.fromString(value);
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break;
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default:
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}
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}
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static loadString(text) {
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// for each line with metadata
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var ismetaArea = true;
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//metadata RegExp (start with #; maybe somme spaces; : ; maybe somme space; datas)
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var meta = /^#\s*([A-Za-z_]+)\s*:\s*(.*)$/;
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var classname = this.name
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var dat = eval(String.raw`new ${this.name}()`)
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function readmeta(line) {
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// get key value
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var match = line.match(meta)
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// normalize key to lower
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var key = match[1].toLowerCase()
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//if data has value
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if (match.length == 3 && match[2]) {
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var val = match[2]
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eval(String.raw`${classname}.readmetaPair(key,val,dat)`)
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}
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}
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function readrow(line) {
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var vals = line.match(/\([^\)]+\)|\S+/g)
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var start = new state(parseInt(vals[0], 10), parseInt(vals[1], 10), vals[2]);
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var end = new state(parseInt(vals[3], 10), parseInt(vals[4],10), vals[5]);
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var hasType = vals.length >= 7 && isNaN(vals[6])
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var type = ((vals.length >= 7 && hasType) ? vals[6] : null)
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if (type) {
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const m = type.match(/^\(([^\)]*)\)$/)
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if (m) {
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type = m[1]
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}
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}
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var val = ((vals.length >= 7 + hasType) ? parseFloat(vals[6 + hasType], 10) : NaN)
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var oscilatorForces = ((vals.length >= 8 + hasType) ? parseFloat(vals[7 + hasType], 10) : NaN)
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var T1 = ((vals.length >= 9 + hasType) ? parseFloat(vals[8 + hasType], 10) : NaN)
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var isUnsafe = ((vals.length >= 10 + hasType) ? vals[9 + hasType] === true.toString() : false)
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var ex = new excitationValue(start, end, type, val, oscilatorForces, T1, isUnsafe);
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dat.excitations.push(ex);
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};
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for (var line of text.split("\n")) {
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//if it's not empty line
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line = line.trim();
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if (line) {
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//if # may be metadata or comment
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if (line.charAt(0) == "#") {
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//if it's metadata
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if (ismetaArea && meta.test(line)) {
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readmeta(line);
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}
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} else { //else its row
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ismetaArea = false;
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readrow(line);
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}
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}
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}
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return dat
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}
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}
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class oneStateDataFileBase extends dataFileBase {
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constructor() {
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super()
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this.geometry = null
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}
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static readmetaPair(key, value, dat) {
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if (key == "geom") {
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dat.geometry = method.fromString(value)
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}
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else {
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dataFileBase.readmetaPair(key, value, dat)
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}
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}
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}
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class AbsDataFile extends oneStateDataFileBase {
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}
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class FluoDataFile extends oneStateDataFileBase {
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}
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class twoStateDataFileBase extends dataFileBase {
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constructor() {
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super()
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this.GS = null
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this.ES = null
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}
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static readmetaPair(key, value, dat) {
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switch (key) {
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case "gs":
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dat.GS = method.fromString(value)
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break;
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case "es":
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dat.ES = method.fromString(value)
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break;
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default:
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dataFileBase.readmetaPair(key, value, dat)
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}
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}
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}
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class ZPEDataFile extends twoStateDataFileBase {
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}
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class CombinedData {
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constructor() {
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this.Abs = null
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this.Fluo = null
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this.ZPE = null
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}
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get excitations() {
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var exs = []
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var dic = new Map()
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if (this.Abs != null) {
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for (const el of this.Abs.excitations) {
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var key = JSON.stringify([el.initial, el.final])
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if (!dic.has(key)) {
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dic.set(key, {})
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}
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dic.get(key)["abs"] = el.value
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}
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if (this.Fluo != null) {
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for (const el of this.Fluo.excitations) {
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var key = JSON.stringify([el.initial, el.final])
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if (!dic.has(key)) {
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dic.set(key, {})
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}
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dic.get(key)["fluo"] = el.value
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}
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}
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if (this.ZPE != null) {
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for (const el of this.ZPE.excitations) {
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var key = JSON.stringify([el.initial, el.final])
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if (!dic.has(key)) {
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dic.set(key, {})
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}
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dic.get(key)["ZPE"] = el.value
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}
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}
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dic.forEach((value, key) => {
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var eabs = NaN
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var efluo = NaN
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var eZPE = NaN
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var mykey = JSON.parse(key)
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for (var el of mykey) {
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Reflect.setPrototypeOf(el, state.prototype)
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}
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if ("abs" in value) {
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eabs = value["abs"]
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}
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if ("fluo" in value) {
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efluo = value["fluo"]
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}
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if ("ZPE" in value) {
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eZPE = value["ZPE"]
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}
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exs.push(new excitation(mykey[0], mykey[1], eabs, efluo, eZPE))
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})
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return exs
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}
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}
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} |