QUESTDB_website/static/scripts/data.js

class code {
  constructor(name,version){
    this.name=name;
    this.version=version;
  };
  toString() { 
    var str=this.name;
    if (this.version) {
      str=str+' ('+this.version+')';
    }
    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 {
  constructor(name,basis){
    this.name=name;
    this.basis=basis;
  }
  static fromString(str) {
    var vals=str.split(",")
    if(vals.length==2){
      return new method(vals[0],vals[1]);
    }
    else{
      return new method(vals[0],null)
    }
  }
  toString() { 
    var str=this.name;
    if (this.name) {
      str=str+'/'+this.basis;
    }
    return str;
  }
}

class state{
  constructor(number,multiplicity,symetry){
    this.number=number;
    this.multiplicity=multiplicity;
    this.symetry=symetry;
  };
  toString() { 
    var str=this.number+ ' ^'+this.multiplicity+this.symetry;
    return str;
  };
  toLaTeX() {
    var tex= String.raw`${this.number}\:\vphantom{\mathrm{${this.symetry.charAt(0)}}}^{${this.multiplicity}}\mathrm{${this.symetry}}`;
    return tex;
  };
}
class doi{
  constructor(doistring){
    this.string=doistring
  };
  toString() { 
    return this.string;
  };
  get url() {
    return 'https://doi.org/'+this.string;
  };
}

class excitationBase{
  constructor(initial,final){
    this.initial=initial;
    this.final=final
  }
}
class excitationValue extends excitationBase{
  constructor(initial,final,value){
    super(initial,final)
    this.value=value
  }
}

class excitation extends excitationBase{
  constructor(initial,final,Eabs,Efluo,EZPE){
    super(initial,final)
    this.Eabs=Eabs
    this.Efluo=Efluo
    this.EZPE=EZPE
  }
  get Eadia() {
    return (this.Eabs+this.Efluo)/2
 }
  get Ezz() {
     return this.Eadia-this.EZPE
  }
  toString() {
    return this.start+ ', ' + this.end +', '+ noNanPrecision(this.Eabs,3);
  }
}

class dataFileBase {
  constructor(){
    this.molecule=''
    this.comment=null
    this.code=null
    this.method=null
    this.excitations=[]
    this.DOI=null
  }
  static async loadAsync(file) {
   return this.loadString(await getTextFromFileAsync(getFullDataPath(file)));
  }
  static readmetaPair(key, value,dat){
    switch(key) {
      case "molecule":
        dat.molecule=value
        break;
      case "comment":
        dat.comment=value
        break;
      case "code":
        dat.code=code.fromString(value)
        break;
      case "method":
        dat.method=method.fromString(value)
        break;     
      case "doi":
        dat.DOI=new doi(value);
        break;
      default:
    }
  }
  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 classname=this.name
    var dat=eval(String.raw`new ${this.name}()`)
    function readmeta(line){
      // get key value
      var match=line.match(meta)
      // normalize key to lower
      var key=match[1].toLowerCase()
      //if data has value
      if(match.length==3 && match[2]) {
        var val=match[2]
        eval(String.raw`${classname}.readmetaPair(key,val,dat)`)
      }
    }
    function readrow(line){
      var vals=line.split(/\s+/);
      while (vals.length<8){
        vals.push(null);
      }
      
      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 excitationValue(start,end,parseFloat(vals[6],10));
      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
  }
}

class oneStateDataFile extends dataFileBase {
  constructor(){
    super()
    this.geometry=null
  }
  static readmetaPair(key,value,dat)
  {
    if(key=="geom")
    {
      dat.geometry=method.fromString(value)
    }
    else{
      dataFileBase.readmetaPair(key,value,dat)
    }
  }
}
class AbsDataFile extends oneStateDataFile {

}
class FluoDataFile extends oneStateDataFile {

}
class twoStateDataFileBase extends dataFileBase{
  constructor(){
    super()
    this.GS=null
    this.ES=null
  }
  static readmetaPair(key,value,dat){
    switch(key) {
      case "gs":
        dat.GS=method.fromString(value)
        break;
      case "es":
        dat.ES=method.fromString(value)
        break;
        default:
          dataFileBase.readmetaPair(key,value,dat)
    }
  }
}
class ZPEDataFile extends twoStateDataFileBase {
  
}
class CombinedData{
  constructor(){
    this.Abs=null
    this.Fluo=null
    this.ZPE=null
  }
  get excitations() {
    var exs=[]
    var dic=new Map()
    if(this.Abs!=null){
      this.Abs.excitations.forEach((el)=>{
        var key=JSON.stringify([el.initial,el.final])
        if(!dic.has(key)){
          dic.set(key,{})
        }
        dic.get(key)["abs"]=el.value
    })
  }
    if(this.Fluo!=null){
      this.Fluo.excitations.forEach((el)=>{
        var key=JSON.stringify([el.initial,el.final])
        if(!dic.has(key)){
          dic.set(key,{})
        }
        dic.get(key)["fluo"]=el.value
      })
    }
    if(this.ZPE!=null){
      this.ZPE.excitations.forEach((el)=>{
        var key=JSON.stringify([el.initial,el.final])
        if(!dic.has(key)){
          dic.set(key,{})
        }
        dic.get(key)["ZPE"]=el.value
      })
    }
    dic.forEach((value,key)=>{
      var eabs=NaN
      var efluo=NaN
      var eZPE=NaN
      var mykey=JSON.parse(key)
      mykey.forEach(el=>{
        Reflect.setPrototypeOf(el,state.prototype)
      })
      if("abs" in value){
       eabs=value["abs"]
      }
      if("fluo" in value){
        efluo=value["fluo"]
      }
      if("ZPE" in value){
        eZPE=value["ZPE"]
      }
      exs.push(new excitation(mykey[0],mykey[1],eabs,efluo,eZPE))
    })
    return exs
  };
}