mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 06:01:49 +02:00
Apply titou format
This commit is contained in:
parent
50bb65cbe8
commit
74e2936f61
@ -38,35 +38,50 @@ draft: false
|
|||||||
par.innerHTML='';
|
par.innerHTML='';
|
||||||
var md=[];
|
var md=[];
|
||||||
var els=[];
|
var els=[];
|
||||||
md.push(["Title",dat.title]);
|
md.push(["Molecule",dat.molecule]);
|
||||||
md.push(["Code",dat.code]);
|
md.push(["Comment",dat.comment])
|
||||||
md.push(["ZPE geometry",dat.ZPE])
|
var dict = {
|
||||||
md.push(["Method",dat.method])
|
"Ground state": dat.GS,
|
||||||
md.push(["Basis",dat.basis]);
|
"exited states": dat.ES,
|
||||||
|
};
|
||||||
|
for (var key in dict){
|
||||||
|
md.push(key)
|
||||||
|
md.push(["Code",dict[key].code])
|
||||||
|
md.push(["Method",dict[key].method])
|
||||||
|
md.push(["Geometry",dict[key].geometry])
|
||||||
|
}
|
||||||
|
md.push("ZPE")
|
||||||
|
md.push(["Code",dat.ZPE.code])
|
||||||
|
md.push(["Method",dat.ZPE.method])
|
||||||
md.push(["DOI",dat.doi]);
|
md.push(["DOI",dat.doi]);
|
||||||
|
div=document.getElementById("meta_div")
|
||||||
md.forEach(function(element){
|
md.forEach(function(element){
|
||||||
var node = document.createElement("div");
|
var node =null;
|
||||||
node.innerText= element[0]+': '+element[1];
|
if(typeof element==="string"){
|
||||||
par.appendChild(node);
|
node= document.createElement("h2");
|
||||||
|
node.innerText=element;
|
||||||
|
} else {
|
||||||
|
node = document.createElement("div");
|
||||||
|
node.innerText= element[0]+': '+element[1];
|
||||||
|
}
|
||||||
|
div.appendChild(node);
|
||||||
});
|
});
|
||||||
var exDiv= document.createElement("div");
|
var t=document.getElementById("ex_table")
|
||||||
par.appendChild(exDiv);
|
dat.excitations.forEach(el=> {
|
||||||
var exTitle = document.createElement("h2");
|
var row=document.createElement("tr")
|
||||||
exTitle.innerText= "Excitations";
|
var rowd=[]
|
||||||
exDiv.appendChild(exTitle);
|
rowd.push(String.raw`${LatexInline[0]} ${el.start.toLaTeX()} \rightarrow ${el.end.toLaTeX()}${LatexInline[1]}`)
|
||||||
var exPar= document.createElement("p");
|
var e=[el.Eabs,el.Efluo,el.EZPE,el.Ezz]
|
||||||
exDiv.appendChild(exPar);
|
e.forEach((val)=>rowd.push(val.toFixed(2)))
|
||||||
await dat.excitations.reduce(async (promise,el)=> {
|
rowd.forEach((d)=>{
|
||||||
await promise;
|
td=document.createElement("td")
|
||||||
var node = document.createElement("div");
|
td.innerText=d
|
||||||
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]}`;
|
row.appendChild(td)
|
||||||
node.hidden=true
|
})
|
||||||
exPar.appendChild(node);
|
t.appendChild(row)
|
||||||
await MathJax.typesetPromise();
|
|
||||||
node.hidden=false;
|
|
||||||
});
|
});
|
||||||
|
await MathJax.typesetPromise();
|
||||||
|
document.getElementById("ex_div").hidden=false
|
||||||
var lnkdoi = document.createElement("a");
|
var lnkdoi = document.createElement("a");
|
||||||
// Wait for the value of publi when required
|
// Wait for the value of publi when required
|
||||||
let publi=await publiPromise;
|
let publi=await publiPromise;
|
||||||
@ -93,5 +108,19 @@ draft: false
|
|||||||
</select>
|
</select>
|
||||||
</label><br/>
|
</label><br/>
|
||||||
<h1>Data</h1>
|
<h1>Data</h1>
|
||||||
<p id=data_par></p>
|
<p id=data_par>
|
||||||
|
<div id="meta_div"></div>
|
||||||
|
<div id="ex_div" hidden=true>
|
||||||
|
<h2>exitation</h2>
|
||||||
|
<table id="ex_table">
|
||||||
|
<tr>
|
||||||
|
<th>Transition</th>
|
||||||
|
<th>\(E_{abs}\)</th>
|
||||||
|
<th>\(E_{fluo}\)</th>
|
||||||
|
<th>\(\Delta E_{ZPE}\)</th>
|
||||||
|
<th>\(E_{00}\)</th>
|
||||||
|
</tr>
|
||||||
|
</table>
|
||||||
|
</div>
|
||||||
|
</p>
|
||||||
<a target="_blank" id='lnk_file'>Go to file</a>
|
<a target="_blank" id='lnk_file'>Go to file</a>
|
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 @@
|
|||||||
|
# Molecule : Water
|
||||||
|
# Comment : 0-0 energies of the water molecule
|
||||||
|
# GS_code : Dalton
|
||||||
|
# GS_method : CC3,aug-cc-pVDZ
|
||||||
|
# GS_geom : CC3,aug-cc-pVTZ
|
||||||
|
# ES_code : Molpro
|
||||||
|
# ES_method : CCSD,aug-cc-pVQZ
|
||||||
|
# ES_geom : CC2,cc-pVDZ
|
||||||
|
# ZPE_code : Gaussian16
|
||||||
|
# ZPE_method : B3LYP,6-31+G*
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### #######################
|
||||||
|
# Spin Number Symm Spin Number Symm E_abs E_fluo E_zpe
|
||||||
|
1 1 A_1 1 1 B_1 7.51 0.23 0.01
|
||||||
|
1 1 A_1 1 1 A_2 9.29 4.23 -0.02
|
||||||
|
1 1 A_1 1 2 A_1 9.92 8.38 -0.03
|
||||||
|
1 1 A_1 1 3 B_1 7.13
|
||||||
|
1 1 A_1 3 1 A_2 9.12
|
||||||
|
1 1 A_1 3 1 A_1 9.47
|
@ -10,12 +10,24 @@ class code {
|
|||||||
}
|
}
|
||||||
return str;
|
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 {
|
class method {
|
||||||
constructor(name,basis){
|
constructor(name,basis){
|
||||||
this.name=name;
|
this.name=name;
|
||||||
this.basis=basis;
|
this.basis=basis;
|
||||||
}
|
}
|
||||||
|
static fromString(str) {
|
||||||
|
var vals=str.split(",")
|
||||||
|
return new method(vals[0],vals[1]);
|
||||||
|
}
|
||||||
toString() {
|
toString() {
|
||||||
var str=this.name;
|
var str=this.name;
|
||||||
if (this.name) {
|
if (this.name) {
|
||||||
@ -24,22 +36,12 @@ class method {
|
|||||||
return str;
|
return str;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
class geometry {
|
|
||||||
constructor(symetry,method){
|
|
||||||
this.symetry=method
|
|
||||||
this.symetry=method
|
|
||||||
}
|
|
||||||
toString(){
|
|
||||||
return String.raw `${this.symetry}-${this.method}`
|
|
||||||
}
|
|
||||||
}
|
|
||||||
|
|
||||||
class state{
|
class state{
|
||||||
constructor(number,multiplicity,symetry,geometry){
|
constructor(number,multiplicity,symetry){
|
||||||
this.number=number;
|
this.number=number;
|
||||||
this.multiplicity=multiplicity;
|
this.multiplicity=multiplicity;
|
||||||
this.symetry=symetry;
|
this.symetry=symetry;
|
||||||
this.geometry=geometry
|
|
||||||
};
|
};
|
||||||
toString() {
|
toString() {
|
||||||
var str=this.number+ ' ^'+this.multiplicity+this.symetry;
|
var str=this.number+ ' ^'+this.multiplicity+this.symetry;
|
||||||
@ -62,22 +64,41 @@ class doi{
|
|||||||
};
|
};
|
||||||
}
|
}
|
||||||
class excitation{
|
class excitation{
|
||||||
constructor(start,end,Eabs){
|
constructor(start,end,Eabs,Efluo,EZPE){
|
||||||
this.start=start;
|
this.start=start;
|
||||||
this.end=end;
|
this.end=end;
|
||||||
this.Eabs=Eabs;
|
this.Eabs=Eabs;
|
||||||
|
this.Efluo=Efluo;
|
||||||
|
this.EZPE=EZPE;
|
||||||
|
}
|
||||||
|
get Ezz() {
|
||||||
|
return this.Eabs-this.Efluo+this.EZPE
|
||||||
}
|
}
|
||||||
toString() {
|
toString() {
|
||||||
return this.start+ ', ' + this.end +', '+ this.Eabs.toPrecision(3);
|
return this.start+ ', ' + this.end +', '+ this.Eabs.toPrecision(3);
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
|
class CalcParams {
|
||||||
|
constructor(){
|
||||||
|
this.code=null;
|
||||||
|
this.method=null;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
class StateCalcParams extends CalcParams {
|
||||||
|
constructor(){
|
||||||
|
super()
|
||||||
|
this.geometry;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
class data {
|
class data {
|
||||||
constructor(){
|
constructor(){
|
||||||
this.title='';
|
this.molecule='';
|
||||||
this.code=null;
|
this.comment;
|
||||||
this.ZPE=null;
|
this.GS=new StateCalcParams();
|
||||||
this.method=null;
|
this.ES=new StateCalcParams();
|
||||||
|
this.ZPE=new CalcParams();
|
||||||
this.doi=null;
|
this.doi=null;
|
||||||
this.excitations=[];
|
this.excitations=[];
|
||||||
}
|
}
|
||||||
@ -88,7 +109,7 @@ class data {
|
|||||||
// for each line with metadata
|
// for each line with metadata
|
||||||
var ismetaArea=true;
|
var ismetaArea=true;
|
||||||
//metadata RegExp (start with #; maybe somme spaces; : ; maybe somme space; datas)
|
//metadata RegExp (start with #; maybe somme spaces; : ; maybe somme space; datas)
|
||||||
var meta=/^#\s*([A-Za-z]+)\s*:\s*(.*)$/;
|
var meta=/^#\s*([A-Za-z_]+)\s*:\s*(.*)$/;
|
||||||
var dat=new data();
|
var dat=new data();
|
||||||
function readmeta(line){
|
function readmeta(line){
|
||||||
// get key value
|
// get key value
|
||||||
@ -99,24 +120,35 @@ class data {
|
|||||||
if(match.length==3 && match[2]) {
|
if(match.length==3 && match[2]) {
|
||||||
var val=match[2];
|
var val=match[2];
|
||||||
switch(key) {
|
switch(key) {
|
||||||
case "title":
|
case "molecule":
|
||||||
dat.title=val;
|
dat.molecule=val
|
||||||
break;
|
break;
|
||||||
case "code":
|
case "comment":
|
||||||
var vals=val.split(",")
|
dat.comment=val
|
||||||
if(vals.length>=2){
|
|
||||||
dat.code=new code(vals[0],vals[1]);
|
|
||||||
} else {
|
|
||||||
dat.code=new code(vals[0],null);
|
|
||||||
}
|
|
||||||
break;
|
break;
|
||||||
case "method":
|
case "gs_code":
|
||||||
var vals=val.split(",")
|
dat.GS.code=code.fromString(val)
|
||||||
dat.method=new method(vals[0],vals[1]);
|
|
||||||
break;
|
break;
|
||||||
case "zpe":
|
case "gs_method":
|
||||||
var vals=val.split(",")
|
dat.GS.method=method.fromString(val)
|
||||||
dat.ZPE=new method(vals[0],vals[1]);
|
break;
|
||||||
|
case "gs_geom":
|
||||||
|
dat.GS.geometry=method.fromString(val)
|
||||||
|
break;
|
||||||
|
case "es_code":
|
||||||
|
dat.ES.code=code.fromString(val)
|
||||||
|
break
|
||||||
|
case "es_method":
|
||||||
|
dat.ES.method=method.fromString(val)
|
||||||
|
break;
|
||||||
|
case "es_geom":
|
||||||
|
dat.ES.geometry=method.fromString(val)
|
||||||
|
break;
|
||||||
|
case "zpe_code":
|
||||||
|
dat.ZPE.code=code.fromString(val)
|
||||||
|
break
|
||||||
|
case "zpe_method":
|
||||||
|
dat.ZPE.method=method.fromString(val)
|
||||||
break;
|
break;
|
||||||
case "doi":
|
case "doi":
|
||||||
dat.doi=new doi(val);
|
dat.doi=new doi(val);
|
||||||
@ -126,11 +158,12 @@ class data {
|
|||||||
}
|
}
|
||||||
function readrow(line){
|
function readrow(line){
|
||||||
var vals=line.split(/\s+/);
|
var vals=line.split(/\s+/);
|
||||||
var geom=vals[3].split(",")
|
while (vals.length<8){
|
||||||
var start=new state(parseInt(vals[0],10),parseInt(vals[1],10),vals[2], new geometry(geom[0],new method(geom[1],geom[2])));
|
vals.push(null);
|
||||||
geom=vals[7].split(",")
|
}
|
||||||
var end=new state(parseInt(vals[4],10),vals[5],vals[6], new geometry(geom[0],new method(geom[1],geom[2])));
|
var start=new state(parseInt(vals[0],10),parseInt(vals[1],10),vals[2]);
|
||||||
var ex=new excitation(start,end,parseFloat(vals[8],10));
|
var end=new state(parseInt(vals[3],10),vals[4],vals[5]);
|
||||||
|
var ex=new excitation(start,end,parseFloat(vals[6],10),parseFloat(vals[7],10),parseFloat(vals[8],10));
|
||||||
dat.excitations.push(ex);
|
dat.excitations.push(ex);
|
||||||
};
|
};
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user