diff --git a/content/_index.html b/content/_index.html
index 97acad9d..b78362a0 100644
--- a/content/_index.html
+++ b/content/_index.html
@@ -40,7 +40,7 @@ draft: false
var els=[];
md.push(["Title",dat.title]);
md.push(["Code",dat.code]);
- md.push(["Geometry",dat.geometry])
+ md.push(["ZPE geometry",dat.ZPE])
md.push(["Method",dat.method])
md.push(["Basis",dat.basis]);
md.push(["DOI",dat.doi]);
diff --git a/static/data/water_aug-cc-pVDZ_CC3.dat b/static/data/water_aug-cc-pVDZ_CC3.dat
index 87008dd0..d177ab5a 100644
--- a/static/data/water_aug-cc-pVDZ_CC3.dat
+++ b/static/data/water_aug-cc-pVDZ_CC3.dat
@@ -4,9 +4,9 @@
# ZPE : B3LYP,6-31+G*
# 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 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
diff --git a/static/scripts/data.js b/static/scripts/data.js
index 513af037..05150088 100644
--- a/static/scripts/data.js
+++ b/static/scripts/data.js
@@ -11,38 +11,35 @@ class code {
return str;
}
}
-class basis {
- constructor(name,type){
+class method {
+ constructor(name,basis){
this.name=name;
- this.type=type;
+ this.basis=basis;
}
toString() {
var str=this.name;
- if (this.type) {
- str=str+' ('+this.type+')';
+ if (this.name) {
+ str=str+'/'+this.basis;
}
return str;
}
}
class geometry {
- constructor(method,basis){
- this.method=method
- this.basis=basis
+ constructor(symetry,method){
+ this.symetry=method
+ this.symetry=method
}
- toString() {
- var str=this.method;
- if (this.basis) {
- str=str+'/'+this.basis.name;
- }
- return str;
+ toString(){
+ return String.raw `${this.symetry}-${this.method}`
}
}
class state{
- constructor(number,multiplicity,symetry){
+ constructor(number,multiplicity,symetry,geometry){
this.number=number;
this.multiplicity=multiplicity;
this.symetry=symetry;
+ this.geometry=geometry
};
toString() {
var str=this.number+ ' ^'+this.multiplicity+this.symetry;
@@ -79,9 +76,8 @@ class data {
constructor(){
this.title='';
this.code=null;
- this.geometry=null;
+ this.ZPE=null;
this.method=null;
- this.basis=null;
this.doi=null;
this.excitations=[];
}
@@ -114,31 +110,14 @@ class data {
dat.code=new code(vals[0],null);
}
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":
- dat.method=val;
- break;
- case "basis":
- var vals=val.split(",")
- if(vals.length>=2){
- dat.basis=new basis(vals[0],vals[1])
- } else {
- dat.basis=new basis(vals[0],null);
- }
- break;
+ var vals=val.split(",")
+ dat.method=new method(vals[0],vals[1]);
+ break;
+ case "zpe":
+ var vals=val.split(",")
+ dat.ZPE=new method(vals[0],vals[1]);
+ break;
case "doi":
dat.doi=new doi(val);
break;
@@ -146,10 +125,12 @@ class data {
}
}
function readrow(line){
- var vals=line.split(/\s+/);
- var start=new state(parseInt(vals[0],10),parseInt(vals[1],10),vals[2]);
- var end=new state(parseInt(vals[3],10),vals[4],vals[5]);
- var ex=new excitation(start,end,parseFloat(vals[6],10));
+ var vals=line.split(/\s+/);
+ var geom=vals[3].split(",")
+ var start=new state(parseInt(vals[0],10),parseInt(vals[1],10),vals[2], new geometry(geom[0],new method(geom[1],geom[2])));
+ 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);
};