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Remove ZPE non used code
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7048ffe7ad
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@ -198,24 +198,6 @@ class excitationValue extends excitationBase {
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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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@ -381,63 +363,4 @@ class VertDataFile extends dataFileBase {
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ex.VertExcitationKind = kind
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return ex
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}
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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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}
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