mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 22:21:53 +02:00
189 lines
4.4 KiB
JavaScript
189 lines
4.4 KiB
JavaScript
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){
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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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return new method(vals[0],vals[1]);
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}
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toString() {
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var str=this.name;
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if (this.name) {
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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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}
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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`${this.number}\:\vphantom{\mathrm{${this.symetry.charAt(0)}}}^{${this.multiplicity}}\mathrm{${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){
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this.string=doistring
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};
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toString() {
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return this.string;
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};
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get url() {
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return 'https://doi.org/'+this.string;
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};
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}
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class excitation{
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constructor(start,end,Eabs,Efluo,EZPE){
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this.start=start;
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this.end=end;
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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 Ezz() {
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return this.Eabs-this.Efluo+this.EZPE
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}
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toString() {
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return this.start+ ', ' + this.end +', '+ this.Eabs.toPrecision(3);
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}
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}
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class CalcParams {
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constructor(){
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this.code=null;
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this.method=null;
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}
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}
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class StateCalcParams extends CalcParams {
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constructor(){
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super()
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this.geometry;
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}
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}
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class data {
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constructor(){
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this.molecule='';
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this.comment;
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this.GS=new StateCalcParams();
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this.ES=new StateCalcParams();
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this.ZPE=new CalcParams();
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this.doi=null;
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this.excitations=[];
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}
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static async loadAsync(file) {
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return data.loadString(await getTextFromFileAsync(getFullDataPath(file)));
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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 dat=new data();
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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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switch(key) {
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case "molecule":
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dat.molecule=val
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break;
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case "comment":
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dat.comment=val
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break;
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case "gs_code":
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dat.GS.code=code.fromString(val)
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break;
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case "gs_method":
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dat.GS.method=method.fromString(val)
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break;
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case "gs_geom":
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dat.GS.geometry=method.fromString(val)
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break;
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case "es_code":
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dat.ES.code=code.fromString(val)
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break
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case "es_method":
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dat.ES.method=method.fromString(val)
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break;
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case "es_geom":
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dat.ES.geometry=method.fromString(val)
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break;
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case "zpe_code":
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dat.ZPE.code=code.fromString(val)
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break
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case "zpe_method":
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dat.ZPE.method=method.fromString(val)
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break;
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case "doi":
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dat.doi=new doi(val);
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break;
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}
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}
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}
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function readrow(line){
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var vals=line.split(/\s+/);
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while (vals.length<8){
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vals.push(null);
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}
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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),vals[4],vals[5]);
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var ex=new excitation(start,end,parseFloat(vals[6],10),parseFloat(vals[7],10),parseFloat(vals[8],10));
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dat.excitations.push(ex);
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};
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text.split("\n").forEach(function(line) {
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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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