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https://github.com/LCPQ/QUESTDB_website.git
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Add geometry support
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parent
51a590e875
commit
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@ -40,6 +40,7 @@ draft: false
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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(["Geometry",dat.geometry])
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md.push(["Method",dat.method])
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md.push(["Basis",dat.basis]);
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md.push(["DOI",dat.doi]);
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@ -24,6 +24,19 @@ class basis {
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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(method,basis){
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this.method=method
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this.basis=basis
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}
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toString() {
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var str=this.method;
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if (this.basis) {
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str=str+'/'+this.basis.name;
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}
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return str;
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}
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}
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class state{
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constructor(number,multiplicity,symetry){
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@ -66,6 +79,7 @@ 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.geometry=null;
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this.method=null;
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this.basis=null;
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this.doi=null;
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@ -100,6 +114,20 @@ class data {
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dat.code=new code(vals[0],null);
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}
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break;
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case "geometry":
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var vals=val.split(",")
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switch(vals.length){
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case 1:
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dat.geometry=new geometry(vals[0],null);
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break;
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case 2:
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dat.geometry=new geometry(vals[0],new basis(vals[1],null));
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break;
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case 3:
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dat.geometry=new geometry(vals[0],new basis(vals[1],vals[2]));
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break;
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}
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break;
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case "method":
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dat.method=val;
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break;
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