Clazz.declarePackage("J.adapter.readers.simple");
Clazz.load(["J.adapter.smarter.AtomSetCollectionReader"], "J.adapter.readers.simple.AlchemyReader", ["JU.PT", "J.adapter.smarter.Atom"], function(){
var c$ = Clazz.decorateAsClass(function(){
this.isM3D = false;
this.ac = 0;
this.bondCount = 0;
Clazz.instantialize(this, arguments);}, J.adapter.readers.simple, "AlchemyReader", J.adapter.smarter.AtomSetCollectionReader);
Clazz.overrideMethod(c$, "initializeReader", 
function(){
this.asc.newAtomSet();
this.rd();
if (this.line.indexOf("ATOMS") < 0) {
this.isM3D = true;
this.rd();
}var tokens = this.getTokens();
this.ac = this.parseIntStr(tokens[0]);
this.bondCount = this.parseIntStr(tokens[this.isM3D ? 1 : 2]);
this.readAtoms();
this.readBonds();
this.continuing = false;
});
Clazz.defineMethod(c$, "readAtoms", 
function(){
var pt = (this.isM3D ? 3 : 2);
for (var i = this.ac; --i >= 0; ) {
var tokens = JU.PT.getTokens(this.rd());
var atom =  new J.adapter.smarter.Atom();
atom.atomSerial = this.parseIntStr(tokens[0]);
var name = tokens[1];
if (!this.isM3D) {
atom.atomName = name;
atom.elementSymbol = name.substring(0, 1);
var c1 = name.charAt(0);
var c2 = ' ';
var nChar = (name.length == 2 && (J.adapter.smarter.Atom.isValidSym2(c1, c2 = Character.toLowerCase(name.charAt(1))) || name.equals("Du")) ? 2 : 1);
name = (nChar == 1 ? "" + c1 : "" + c1 + c2);
}atom.elementSymbol = name;
this.setAtomCoordTokens(atom, tokens, pt);
atom.partialCharge = (tokens.length >= 6 ? this.parseFloatStr(tokens[pt + 3]) : 0);
this.asc.addAtomWithMappedSerialNumber(atom);
}
});
Clazz.defineMethod(c$, "readBonds", 
function(){
for (var i = this.bondCount; --i >= 0; ) {
var tokens = JU.PT.getTokens(this.rd());
var atomSerial1 = tokens[1];
var atomSerial2 = tokens[2];
var sOrder = (tokens.length < 4 ? "1" : tokens[3].toUpperCase());
var order = 0;
switch ((sOrder.charAt(0)).charCodeAt(0)) {
default:
case 49:
case 83:
order = 1;
break;
case 50:
case 68:
order = 2;
break;
case 51:
case 84:
order = 3;
break;
case 65:
order = 515;
break;
case 72:
order = 2048;
break;
}
this.asc.addNewBondFromNames(atomSerial1, atomSerial2, order);
}
});
});
;//5.0.1-v4 Thu Feb 20 12:29:54 CST 2025
