diff --git a/data/water_aug-cc-pVDZ_CC3.json b/data/water_aug-cc-pVDZ_CC3.json
deleted file mode 100644
index 59f1819e..00000000
--- a/data/water_aug-cc-pVDZ_CC3.json
+++ /dev/null
@@ -1,100 +0,0 @@
-{
- "molecule": "water",
- "code": {
- "name": "",
- "version": ""
- },
- "basis": {
- "type": "gaussian",
- "name": "aug-cc-pVDZ"
- },
- "method": "CC3",
- "exitations": [
- {
- "type": "vert",
- "start": {
- "number": 1,
- "multiplicity": 1,
- "symetry": "A_1"
- },
- "end": {
- "num": 1,
- "multiplicity": 1,
- "symetry": "B_1"
- },
- "energy": 7.51
- },
- {
- "type": "vert",
- "start": {
- "number": 1,
- "multiplicity": 1,
- "symetry": "A_1"
- },
- "end": {
- "number": 1,
- "multiplicity": 1,
- "symetry": "A_2"
- },
- "energy": 9.29
- },
- {
- "type": "vert",
- "start": {
- "number": 1,
- "multiplicity": 1,
- "symetry": "A_1"
- },
- "end": {
- "number": 2,
- "multiplicity": 1,
- "symetry": "A_1"
- },
- "energy": 9.92
- },
- {
- "type": "vert",
- "start": {
- "number": 1,
- "multiplicity": 1,
- "symetry": "A_1"
- },
- "end": {
- "number": 1,
- "multiplicity": 3,
- "symetry": "B_1"
- },
- "energy": 7.13
- },
- {
- "type": "vert",
- "start": {
- "number": 1,
- "multiplicity": 1,
- "symetry": "A_1"
- },
- "end": {
- "number": 1,
- "multiplicity": 3,
- "symetry": "A_2"
- },
- "energy": 9.12,
- "error": 0.0
- },
- {
- "type": "vert",
- "start": {
- "number": 1,
- "multiplicity": 1,
- "symmetry": "A_1"
- },
- "end": {
- "number": 1,
- "multiplicity": 3,
- "symetry": "A_1"
- },
- "energy": 9.47
- }
- ],
- "doi": "10.1021/acs.jctc.8b00406"
-}
\ No newline at end of file
diff --git a/index.html b/index.html
index b0e8ccdf..2f71d32b 100644
--- a/index.html
+++ b/index.html
@@ -2,20 +2,21 @@
+
diff --git a/scripts/data.js b/scripts/data.js
index 5157d67e..4d8df9c3 100644
--- a/scripts/data.js
+++ b/scripts/data.js
@@ -1,21 +1,122 @@
-function getDataFromFile(file,fn) {
- var result = null;
- var xmlhttp = new XMLHttpRequest();
- xmlhttp
- xmlhttp.open("GET",getFullDataPath(file), true);
- xmlhttp.onreadystatechange = function() {
- if (this.readyState == 4 && this.status == 200) {//when a good response is given do this
-
- var data = JSON.parse(this.responseText); // convert the response to a json object
- fn(data)
- }
+class code {
+ constructor(name,version){
+ this.name=name
+ this.version=version
+ }
+}
+class basis {
+ constructor(name,type){
+ this.name=name
+ this.type=type
}
- xmlhttp.send();
}
-function getDoiUrl(doi) {
- return 'https://doi.org/'+doi
+class state{
+ constructor(number,multiplicity,symetry){
+ this.number=number;
+ this.multiplicity=multiplicity;
+ this.symetry=symetry;
+ }
}
-function getFullDataPath(path) {
- return 'data/'+path
+class doi{
+ constructor(doistring){
+ this.string=doistring
+ }
+ get url() {
+ return 'https://doi.org/'+doi
+ }
+}
+class excitation{
+ constructor(start,end,Evert){
+ this.start=start;
+ this.end=end;
+ this.Evert=Evert;
+ }
+}
+
+class data {
+ constructor(){
+ this.title="";
+ this.code=null;
+ this.basis=null;
+ this.doi=null;
+ this.excitations=[];
+ }
+ static load(file,fn) {
+ var req = new XMLHttpRequest();
+ req.open("GET",getFullDataPath(file), true);
+ req.onreadystatechange = function() {
+ if (req.readyState == 4 && req.status == 200) {//when a good response is given do this
+ var text = req.responseText;
+ fn(data.loadstring(text));
+ }
+ }
+ req.send();
+ }
+ static loadstring(text) {
+ // for each line with metadata
+ var ismetaArea=true;
+ //metadata RegExp (start with #; maybe somme spaces; : ; maybe somme space; datas)
+ var meta=/^#\s*([A-Za-z]+)\s*:\s*(.*)$/;
+ var dat=new data();
+ function readmeta(line){
+ // get key value
+ var match=line.match(meta);
+ // normalize key to lower
+ var key=match[1].toLowerCase();
+ //if data has value
+ if(match.length==3 && match[2]) {
+ var val=match[2];
+ switch(key) {
+ case "title":
+ dat.title=val;
+ break;
+ case "code":
+ var vals=val.split(",")
+ if(vals.length>=2){
+ dat.code=new code(vals[0],vals[1]);
+ } else {
+ dat.code=new code(vals[0],null);
+ }
+ 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;
+ case "doi":
+ dat.doi=new doi(val);
+ break;
+ }
+ }
+ }
+ function readrow(line){
+ var vals=line.split(/\s+/);
+ var start=new state(vals[0],vals[1],vals[2]);
+ var end=new state(vals[3],vals[4],vals[5]);
+ var ex=new excitation(start,end,vals[6]);
+ dat.excitations.push(ex);
+ };
+
+ text.split("\n").forEach(function(line) {
+ //if it's not empty line
+ line=line.trim();
+ if (line){
+ //if # may be metadata or comment
+ if (line.charAt(0)=="#") {
+ //if it's metadata
+ if(ismetaArea && meta.test(line)) {
+ readmeta(line);
+ }
+ } else { //else its row
+ ismetaArea=false;
+ readrow(line);
+ }
+ }
+ });
+ return dat
+ }
}
diff --git a/scripts/getFullDataPath.js b/scripts/getFullDataPath.js
new file mode 100644
index 00000000..5a0e4b33
--- /dev/null
+++ b/scripts/getFullDataPath.js
@@ -0,0 +1,3 @@
+function getFullDataPath(path) {
+ return 'data/' + path;
+}