Clazz.declarePackage("J.adapter.readers.simple");
Clazz.load(["J.adapter.smarter.AtomSetCollectionReader"], "J.adapter.readers.simple.HyperChemReader", null, function(){
var c$ = Clazz.decorateAsClass(function(){
this.atomIndex = 0;
Clazz.instantialize(this, arguments);}, J.adapter.readers.simple, "HyperChemReader", J.adapter.smarter.AtomSetCollectionReader);
Clazz.overrideMethod(c$, "checkLine", 
function(){
if (this.line.length == 0 || this.line.charAt(0) == ';') return true;
if (this.line.startsWith("mol ")) {
if (!this.doGetModel(++this.modelNumber, null)) return this.checkLastModel();
this.processMol();
return true;
}if (!this.doProcessLines) return true;
if (this.line.startsWith("atom ")) {
this.processAtom();
return true;
}if (this.line.startsWith("endmol ")) {
this.applySymmetryAndSetTrajectory();
return true;
}return true;
});
Clazz.defineMethod(c$, "processMol", 
function(){
this.asc.newAtomSet();
var molName = this.getMolName();
this.asc.setAtomSetName(molName);
this.atomIndex = 0;
this.baseAtomIndex = this.asc.ac;
});
Clazz.defineMethod(c$, "getMolName", 
function(){
this.parseTokenStr(this.line);
this.parseToken();
return this.parseToken();
});
Clazz.defineMethod(c$, "processAtom", 
function(){
var fileAtomNumber = this.parseIntAt(this.line, 5);
if (fileAtomNumber - 1 != this.atomIndex) {
throw  new Exception("bad atom number sequence ... expected:" + (this.atomIndex + 1) + " found:" + fileAtomNumber);
}var atom = this.asc.addNewAtom();
this.parseToken();
atom.elementSymbol = this.parseToken();
this.parseToken();
this.parseToken();
atom.partialCharge = this.parseFloat();
this.setAtomCoordXYZ(atom, this.parseFloat(), this.parseFloat(), this.parseFloat());
var bondCount = this.parseInt();
for (var i = 0; i < bondCount; ++i) {
var otherAtomNumber = this.parseInt();
var bondTypeToken = this.parseToken();
if (otherAtomNumber > this.atomIndex) continue;
var bondOrder;
switch ((bondTypeToken.charAt(0)).charCodeAt(0)) {
case 115:
bondOrder = 1;
break;
case 100:
bondOrder = 2;
break;
case 116:
bondOrder = 3;
break;
case 97:
bondOrder = 515;
break;
default:
throw  new Exception("unrecognized bond type:" + bondTypeToken + " atom #" + fileAtomNumber);
}
this.asc.addNewBondWithOrder(this.baseAtomIndex + this.atomIndex, this.baseAtomIndex + otherAtomNumber - 1, bondOrder);
}
++this.atomIndex;
});
});
;//5.0.1-v2 Mon Mar 04 12:59:58 CST 2024
