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https://github.com/LCPQ/QUESTDB_website.git
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Apply titou format
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50bb65cbe8
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@ -38,35 +38,50 @@ draft: false
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par.innerHTML='';
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var md=[];
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var els=[];
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md.push(["Title",dat.title]);
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md.push(["Code",dat.code]);
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md.push(["ZPE geometry",dat.ZPE])
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md.push(["Method",dat.method])
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md.push(["Basis",dat.basis]);
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md.push(["Molecule",dat.molecule]);
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md.push(["Comment",dat.comment])
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var dict = {
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"Ground state": dat.GS,
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"exited states": dat.ES,
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};
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for (var key in dict){
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md.push(key)
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md.push(["Code",dict[key].code])
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md.push(["Method",dict[key].method])
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md.push(["Geometry",dict[key].geometry])
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}
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md.push("ZPE")
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md.push(["Code",dat.ZPE.code])
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md.push(["Method",dat.ZPE.method])
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md.push(["DOI",dat.doi]);
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div=document.getElementById("meta_div")
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md.forEach(function(element){
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var node = document.createElement("div");
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node.innerText= element[0]+': '+element[1];
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par.appendChild(node);
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var node =null;
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if(typeof element==="string"){
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node= document.createElement("h2");
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node.innerText=element;
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} else {
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node = document.createElement("div");
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node.innerText= element[0]+': '+element[1];
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}
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div.appendChild(node);
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});
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var exDiv= document.createElement("div");
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par.appendChild(exDiv);
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var exTitle = document.createElement("h2");
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exTitle.innerText= "Excitations";
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exDiv.appendChild(exTitle);
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var exPar= document.createElement("p");
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exDiv.appendChild(exPar);
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await dat.excitations.reduce(async (promise,el)=> {
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await promise;
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var node = document.createElement("div");
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node.innerHTML= String.raw`${LatexInline[0]} ${el.start.toLaTeX()} \rightarrow ${el.end.toLaTeX()}${LatexInline[1]}, ${LatexInline[0]}${el.Eabs.toPrecision(3)}\:\mathrm{eV}${LatexInline[1]}`;
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node.hidden=true
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exPar.appendChild(node);
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await MathJax.typesetPromise();
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node.hidden=false;
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var t=document.getElementById("ex_table")
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dat.excitations.forEach(el=> {
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var row=document.createElement("tr")
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var rowd=[]
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rowd.push(String.raw`${LatexInline[0]} ${el.start.toLaTeX()} \rightarrow ${el.end.toLaTeX()}${LatexInline[1]}`)
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var e=[el.Eabs,el.Efluo,el.EZPE,el.Ezz]
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e.forEach((val)=>rowd.push(val.toFixed(2)))
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rowd.forEach((d)=>{
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td=document.createElement("td")
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td.innerText=d
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row.appendChild(td)
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})
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t.appendChild(row)
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});
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await MathJax.typesetPromise();
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document.getElementById("ex_div").hidden=false
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var lnkdoi = document.createElement("a");
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// Wait for the value of publi when required
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let publi=await publiPromise;
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@ -93,5 +108,19 @@ draft: false
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</select>
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</label><br/>
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<h1>Data</h1>
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<p id=data_par></p>
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<p id=data_par>
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<div id="meta_div"></div>
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<div id="ex_div" hidden=true>
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<h2>exitation</h2>
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<table id="ex_table">
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<tr>
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<th>Transition</th>
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<th>\(E_{abs}\)</th>
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<th>\(E_{fluo}\)</th>
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<th>\(\Delta E_{ZPE}\)</th>
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<th>\(E_{00}\)</th>
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</tr>
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</table>
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</div>
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</p>
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<a target="_blank" id='lnk_file'>Go to file</a>
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21
static/data/water_aug-cc-pVDZ_CCpVQZ_CC3.dat
Normal file
21
static/data/water_aug-cc-pVDZ_CCpVQZ_CC3.dat
Normal file
@ -0,0 +1,21 @@
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# Molecule : Water
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# Comment : 0-0 energies of the water molecule
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# GS_code : Dalton
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# GS_method : CC3,aug-cc-pVDZ
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# GS_geom : CC3,aug-cc-pVTZ
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# ES_code : Molpro
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# ES_method : CCSD,aug-cc-pVQZ
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# ES_geom : CC2,cc-pVDZ
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# ZPE_code : Gaussian16
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# ZPE_method : B3LYP,6-31+G*
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### #######################
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# Spin Number Symm Spin Number Symm E_abs E_fluo E_zpe
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1 1 A_1 1 1 B_1 7.51 0.23 0.01
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1 1 A_1 1 1 A_2 9.29 4.23 -0.02
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1 1 A_1 1 2 A_1 9.92 8.38 -0.03
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1 1 A_1 1 3 B_1 7.13
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1 1 A_1 3 1 A_2 9.12
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1 1 A_1 3 1 A_1 9.47
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@ -10,12 +10,24 @@ class code {
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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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@ -24,22 +36,12 @@ class method {
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return str;
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}
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}
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class geometry {
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constructor(symetry,method){
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this.symetry=method
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this.symetry=method
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}
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toString(){
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return String.raw `${this.symetry}-${this.method}`
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}
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}
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class state{
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constructor(number,multiplicity,symetry,geometry){
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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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this.geometry=geometry
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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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@ -62,22 +64,41 @@ class doi{
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};
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}
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class excitation{
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constructor(start,end,Eabs){
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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.title='';
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this.code=null;
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this.ZPE=null;
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this.method=null;
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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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@ -88,7 +109,7 @@ class data {
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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*(.*)$/;
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var meta=/^#\s*([A-Za-z_]+)\s*:\s*(.*)$/;
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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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@ -99,24 +120,35 @@ class data {
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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 "title":
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dat.title=val;
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case "molecule":
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dat.molecule=val
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break;
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case "code":
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var vals=val.split(",")
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if(vals.length>=2){
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dat.code=new code(vals[0],vals[1]);
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} else {
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dat.code=new code(vals[0],null);
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}
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case "comment":
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dat.comment=val
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break;
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case "method":
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var vals=val.split(",")
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dat.method=new method(vals[0],vals[1]);
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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 "zpe":
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var vals=val.split(",")
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dat.ZPE=new method(vals[0],vals[1]);
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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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@ -125,12 +157,13 @@ class data {
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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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var geom=vals[3].split(",")
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var start=new state(parseInt(vals[0],10),parseInt(vals[1],10),vals[2], new geometry(geom[0],new method(geom[1],geom[2])));
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geom=vals[7].split(",")
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var end=new state(parseInt(vals[4],10),vals[5],vals[6], new geometry(geom[0],new method(geom[1],geom[2])));
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var ex=new excitation(start,end,parseFloat(vals[8],10));
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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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