PTEROSOR/QUESTDB_website
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Mickaël Véril 2019-09-17 17:19:00 +02:00
parent 5e1d372503
commit 50bb65cbe8
3 changed files with 29 additions and 48 deletions
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2
content/_index.html
View File

@ -40,7 +40,7 @@ draft: false
var els=[]; var els=[];
md.push(["Title",dat.title]); md.push(["Title",dat.title]);
md.push(["Code",dat.code]); md.push(["Code",dat.code]);
md.push(["Geometry",dat.geometry]) md.push(["ZPE geometry",dat.ZPE])
md.push(["Method",dat.method]) md.push(["Method",dat.method])
md.push(["Basis",dat.basis]); md.push(["Basis",dat.basis]);
md.push(["DOI",dat.doi]); md.push(["DOI",dat.doi]);

4
static/data/water_aug-cc-pVDZ_CC3.dat
View File

@ -4,9 +4,9 @@
# ZPE : B3LYP,6-31+G* # ZPE : B3LYP,6-31+G*
# doi : 10.1021/acs.jctc.8b00406 # doi : 10.1021/acs.jctc.8b00406
# start end data # start end Energes (eV)
########################################## ########################################## ####################### ########################################## ########################################## #######################
# Spin number Symm geom Spin number Symm geom E_abs Delta_ZPE E_Fluo # Spin number Symm geom Spin number Symm geom E_abs E_Fluo Delta_ZPE
1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 1 B_1 C_2V,CC3,aug-cc-pVTZ 7.51 1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 1 B_1 C_2V,CC3,aug-cc-pVTZ 7.51
1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 1 A_2 C_2V,CC3,aug-cc-pVTZ 9.29 1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 1 A_2 C_2V,CC3,aug-cc-pVTZ 9.29
1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 2 A_1 C_2V,CC3,aug-cc-pVTZ 9.92 1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 2 A_1 C_2V,CC3,aug-cc-pVTZ 9.92

71
static/scripts/data.js
View File

@ -11,38 +11,35 @@ class code {
return str; return str;
} }
} }
class basis { class method {
constructor(name,type){ constructor(name,basis){
this.name=name; this.name=name;
this.type=type; this.basis=basis;
} }
toString() { toString() {
var str=this.name; var str=this.name;
if (this.type) { if (this.name) {
str=str+' ('+this.type+')'; str=str+'/'+this.basis;
} }
return str; return str;
} }
} }
class geometry { class geometry {
constructor(method,basis){ constructor(symetry,method){
this.method=method this.symetry=method
this.basis=basis this.symetry=method
} }
toString() { toString(){
var str=this.method; return String.raw `${this.symetry}-${this.method}`
if (this.basis) {
str=str+'/'+this.basis.name;
}
return str;
} }
} }
class state{ class state{
constructor(number,multiplicity,symetry){ constructor(number,multiplicity,symetry,geometry){
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;
@ -79,9 +76,8 @@ class data {
constructor(){ constructor(){
this.title=''; this.title='';
this.code=null; this.code=null;
this.geometry=null; this.ZPE=null;
this.method=null; this.method=null;
this.basis=null;
this.doi=null; this.doi=null;
this.excitations=[]; this.excitations=[];
} }
@ -114,31 +110,14 @@ class data {
dat.code=new code(vals[0],null); dat.code=new code(vals[0],null);
} }
break; break;
case "geometry":
var vals=val.split(",")
switch(vals.length){
case 1:
dat.geometry=new geometry(vals[0],null);
break;
case 2:
dat.geometry=new geometry(vals[0],new basis(vals[1],null));
break;
case 3:
dat.geometry=new geometry(vals[0],new basis(vals[1],vals[2]));
break;
}
break;
case "method": case "method":
dat.method=val; var vals=val.split(",")
break; dat.method=new method(vals[0],vals[1]);
case "basis": break;
var vals=val.split(",") case "zpe":
if(vals.length>=2){ var vals=val.split(",")
dat.basis=new basis(vals[0],vals[1]) dat.ZPE=new method(vals[0],vals[1]);
} else { break;
dat.basis=new basis(vals[0],null);
}
break;
case "doi": case "doi":
dat.doi=new doi(val); dat.doi=new doi(val);
break; break;
@ -146,10 +125,12 @@ class data {
} }
} }
function readrow(line){ function readrow(line){
var vals=line.split(/\s+/); var vals=line.split(/\s+/);
var start=new state(parseInt(vals[0],10),parseInt(vals[1],10),vals[2]); var geom=vals[3].split(",")
var end=new state(parseInt(vals[3],10),vals[4],vals[5]); var start=new state(parseInt(vals[0],10),parseInt(vals[1],10),vals[2], new geometry(geom[0],new method(geom[1],geom[2])));
var ex=new excitation(start,end,parseFloat(vals[6],10)); 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 ex=new excitation(start,end,parseFloat(vals[8],10));
dat.excitations.push(ex); dat.excitations.push(ex);
}; };