10
0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-25 05:43:46 +01:00
QUESTDB_website/static/js/data.js

377 lines
9.9 KiB
JavaScript

class excitationTypes {
static get VALENCE(){return new excitationType(1,String.raw`\mathrm{V}`)}
static get RYDBERG(){return new excitationType(2,String.raw`\mathrm{R}`)}
static get PiPis(){return new excitationType(4,String.raw`\pi \rightarrow \pi^\star`)}
static get nPis(){return new excitationType(8,String.raw`n \rightarrow \pi^\star`)}
static get Singulet(){return new excitationType(16,"S")}
static get Doublet(){return new excitationType(32,"D")}
static get All(){
var lst=[]
for(const prop of Object.getOwnPropertyNames(excitationTypes)){
if (prop!="All") {
const value=excitationTypes[prop]
if (trueTypeOf(value)==excitationType.name) {
lst.push([prop,value])
}
}
}
return lst
}
static GetFlags(value){
return this.All().filter((x)=>{value & x[1]})
}
}
class excitationType{
constructor(value,laTeX){
this.Value=value;
this.LaTeX=laTeX
}
valueOf(){
return this.Value;
}
}
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=null) {
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`${this.number}\:^{${this.multiplicity}}\mathrm{${this.symetry}}`;
return tex;
};
}
class DOI {
constructor(doistring) {
this.string = doistring
};
toString() {
return this.string;
};
get url() {
return new URL(this.string,'https://doi.org').toString()
}
}
class excitationBase {
constructor(initial, final, type=null, T1=null) {
this.initial = initial;
this.final = final
this.type=0
if (type !== null) {
const tys = type.split(";")
const arrow = String.raw`\rightarrow`
for (const ty of tys) {
if (ty.includes(arrow)) {
const [initialt, finalt] = ty.split(arrow, 2)
const initialts = initialt.split(",")
if (initialts.length==2||initialts.length==2){
this.type = this.type | excitationTypes.Singulet
}
else{
this.type = this.type | excitationTypes.Doublet
}
const finalts = finalt.split(",").map(x => x.trim())
if (initialts.includes("n") && finalts.includes(String.raw`\pi^\star`)) {
this.type = this.type | excitationTypes.PiPis
} else if (initialts.includes(String.raw`\pi`) in initialts && finals.includes(String.raw`\pi^\star`)) {
this.type = this.type | excitationTypes.PiPis
} else if (ty.includes(String.raw`\pi^\star`)) {
this.type = this.type | excitationTypes.RYDBERG
} else if (ty.includes(String.raw`\mathrm{V}`)) {
this.type = this.type | excitationTypes.VALENCE
}
}
}
}
this.T1 = T1
}
}
class excitationValue extends excitationBase {
constructor(initial, final, type, value,oscilatorForces=null,T1=null) {
super(initial, final, type, T1)
this.value = value
this.oscilatorForces = oscilatorForces
this.isUnsafe = false
}
}
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 = ""
this.code = null
this.method = null
this.excitations = []
this.DOI = null
this.sourceFile=null
}
get isTBE(){
return this.method.name.test(/^TBE/)
}
get isCorrected(){
return this.method.name.test(/corr$/)
}
static async loadAsync(file) {
switch (trueTypeOf(file)) {
case String.name:
file=getFullDataPath(file)
var str=await getTextFromFileUrlAsync(file)
break;
case File.name:
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.match(/{[^\}]+}|\S+/g);
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), parseInt(vals[4],10), vals[5]);
var hasType=vals.length>=7 && isNaN(vals[6])
var type=((vals.length>=7 && hasType) ? vals[6] : null)
if(type) {
const m=type.match(/^{([^\\}]*)}$/)
if (m) {
type=m[1]
}
}
var val=((vals.length>=7+hasType) ? parseFloat(vals[6+hasType], 10): NaN)
var cor=((vals.length>=8+hasType) ? parseFloat(vals[7+hasType], 10): NaN)
var oscilatorForces=((vals.length>=9+hasType) ? parseFloat(vals[8+hasType],10): NaN)
var T1=((vals.length>=10+hasType) ? parseFloat(vals[9+hasType],10): NaN)
var isUnsafe=((vals.length>=11+hasType) ? parseFloat(vals[10+hasType],10): false)
var ex = new excitationValue(start, end, type, val,cor,oscilatorForces,T1,isUnsafe);
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
}
}
}