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https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 05:43:46 +01:00
Fix excitation type parsing
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7d2f503388
commit
f1d24fb938
@ -1,32 +1,32 @@
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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 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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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 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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}
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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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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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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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valueOf() {
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return this.Value;
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}
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}
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@ -52,7 +52,7 @@ class code {
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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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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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@ -72,10 +72,10 @@ class method {
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}
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return str;
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}
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get isTBE(){
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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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get isCorrected() {
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return /corr$/.test(this.name)
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}
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}
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@ -103,38 +103,38 @@ class DOI {
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return this.string;
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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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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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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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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(",")
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if (initialts.length==2||initialts.length==2){
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this.type.Value = this.type | excitationTypes.Simple
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}
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else{
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this.type.Value = this.type | excitationTypes.Double
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}
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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.includes("n") && finalts.includes(String.raw`\pi^\star`)) {
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this.type.Value = this.type | excitationTypes.PiPis
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} else if (initialts.includes(String.raw`\pi`) in initialts && finals.includes(String.raw`\pi^\star`)) {
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this.type.Value = this.type | excitationTypes.PiPis
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} else if (ty.includes(String.raw`\pi^\star`)) {
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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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if (initialts.length == 2 && finalt.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`) in initialts && finals.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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@ -142,7 +142,7 @@ class excitationBase {
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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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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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@ -176,20 +176,20 @@ class dataFileBase {
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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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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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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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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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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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@ -234,19 +234,19 @@ class dataFileBase {
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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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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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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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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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