class code { constructor(name, version) { this.name = name; this.version = version; }; toString() { var str = this.name; if (this.version) { str = str + ' (' + this.version + ')'; } return str; } static fromString(str) { var vals = str.split(",") if (vals.length >= 2) { return new code(vals[0], vals[1]); } else { return new code(vals[0], null); } } } class method { constructor(name, basis) { this.name = name; this.basis = basis; } static fromString(str) { var vals = str.split(",") if (vals.length == 2) { return new method(vals[0], vals[1]); } else { return new method(vals[0], null) } } toString() { var str = this.name; if (this.basis) { str = str + '/' + this.basis; } return str; } } class state { constructor(number, multiplicity, symetry) { this.number = number; this.multiplicity = multiplicity; this.symetry = symetry; }; toString() { var str = this.number + ' ^' + this.multiplicity + this.symetry; return str; }; toLaTeX() { var tex = String.raw`${this.number}\:\vphantom{\mathrm{${this.symetry.charAt(0)}}}^{${this.multiplicity}}\mathrm{${this.symetry}}`; return tex; }; } class doi { constructor(doistring) { this.string = doistring }; toString() { return this.string; }; get url() { return 'https://doi.org/' + this.string; }; } class excitationBase { constructor(initial, final) { this.initial = initial; this.final = final } } class excitationValue extends excitationBase { constructor(initial, final, value) { super(initial, final) this.value = value } } class excitation extends excitationBase { constructor(initial, final, Eabs, Efluo, EZPE) { super(initial, final) this.Eabs = Eabs this.Efluo = Efluo this.EZPE = EZPE } get Eadia() { return (this.Eabs + this.Efluo) / 2 } get Ezz() { return this.Eadia - this.EZPE } toString() { return this.start + ', ' + this.end + ', ' + noNanPrecision(this.Eabs, 3); } } class dataFileBase { constructor() { this.molecule = '' this.comment = null this.code = null this.method = null this.excitations = [] this.DOI = null this.sourceFile=null } static async loadAsync(file) { switch (trueTypeOf(file)) { case "string": file=getFullDataPath(file) var str=await getTextFromFileUrlAsync(file) break; case "File": var str=await getTextFromUploadedFileAsync(file) break } var dat = this.loadString(str); dat.sourceFile=new websiteFile(file) return dat } static readmetaPair(key, value, dat) { switch (key) { case "molecule": dat.molecule = value break; case "comment": dat.comment = value break; case "code": dat.code = code.fromString(value) break; case "method": dat.method = method.fromString(value) break; case "doi": dat.DOI = new doi(value); break; default: } } static loadString(text) { // for each line with metadata var ismetaArea = true; //metadata RegExp (start with #; maybe somme spaces; : ; maybe somme space; datas) var meta = /^#\s*([A-Za-z_]+)\s*:\s*(.*)$/; var classname = this.name var dat = eval(String.raw`new ${this.name}()`) function readmeta(line) { // get key value var match = line.match(meta) // normalize key to lower var key = match[1].toLowerCase() //if data has value if (match.length == 3 && match[2]) { var val = match[2] eval(String.raw`${classname}.readmetaPair(key,val,dat)`) } } function readrow(line) { var vals = line.split(/\s+/); while (vals.length < 8) { vals.push(null); } var start = new state(parseInt(vals[0], 10), parseInt(vals[1], 10), vals[2]); var end = new state(parseInt(vals[3], 10), vals[4], vals[5]); var ex = new excitationValue(start, end, parseFloat(vals[6], 10)); dat.excitations.push(ex); }; for (var line of text.split("\n")) { //if it's not empty line line = line.trim(); if (line) { //if # may be metadata or comment if (line.charAt(0) == "#") { //if it's metadata if (ismetaArea && meta.test(line)) { readmeta(line); } } else { //else its row ismetaArea = false; readrow(line); } } } return dat } } class oneStateDataFileBase extends dataFileBase { constructor() { super() this.geometry = null } static readmetaPair(key, value, dat) { if (key == "geom") { dat.geometry = method.fromString(value) } else { dataFileBase.readmetaPair(key, value, dat) } } } class AbsDataFile extends oneStateDataFileBase { } class FluoDataFile extends oneStateDataFileBase { } class twoStateDataFileBase extends dataFileBase { constructor() { super() this.GS = null this.ES = null } static readmetaPair(key, value, dat) { switch (key) { case "gs": dat.GS = method.fromString(value) break; case "es": dat.ES = method.fromString(value) break; default: dataFileBase.readmetaPair(key, value, dat) } } } class ZPEDataFile extends twoStateDataFileBase { } class CombinedData { constructor() { this.Abs = null this.Fluo = null this.ZPE = null } get excitations() { var exs = [] var dic = new Map() if (this.Abs != null) { for (const el of this.Abs.excitations) { var key = JSON.stringify([el.initial, el.final]) if (!dic.has(key)) { dic.set(key, {}) } dic.get(key)["abs"] = el.value } if (this.Fluo != null) { for (const el of this.Fluo.excitations) { var key = JSON.stringify([el.initial, el.final]) if (!dic.has(key)) { dic.set(key, {}) } dic.get(key)["fluo"] = el.value } } if (this.ZPE != null) { for (const el of this.ZPE.excitations) { var key = JSON.stringify([el.initial, el.final]) if (!dic.has(key)) { dic.set(key, {}) } dic.get(key)["ZPE"] = el.value } } dic.forEach((value, key) => { var eabs = NaN var efluo = NaN var eZPE = NaN var mykey = JSON.parse(key) for (var el of mykey) { Reflect.setPrototypeOf(el, state.prototype) } if ("abs" in value) { eabs = value["abs"] } if ("fluo" in value) { efluo = value["fluo"] } if ("ZPE" in value) { eZPE = value["ZPE"] } exs.push(new excitation(mykey[0], mykey[1], eabs, efluo, eZPE)) }) return exs } } }