biojs-vis-pdbviewer/external/jmol-14.2.4/jsmol/j2s/J/adapter/readers/simple/GhemicalMMReader.js

A BioJS 2.0 component to view protein structures

Clazz.declarePackage ("J.adapter.readers.simple");
Clazz.load (["J.adapter.smarter.AtomSetCollectionReader"], "J.adapter.readers.simple.GhemicalMMReader", ["java.lang.Exception"], function () {
c$ = Clazz.declareType (J.adapter.readers.simple, "GhemicalMMReader", J.adapter.smarter.AtomSetCollectionReader);
Clazz.overrideMethod (c$, "checkLine", 
function () {
if (this.line.startsWith ("!Header")) {
this.processHeader ();
return true;
}if (this.line.startsWith ("!Info")) {
this.processInfo ();
return true;
}if (this.line.startsWith ("!Atoms")) {
this.processAtoms ();
return true;
}if (this.line.startsWith ("!Bonds")) {
this.processBonds ();
return true;
}if (this.line.startsWith ("!Coord")) {
this.processCoord ();
return true;
}if (this.line.startsWith ("!Charges")) {
this.processCharges ();
return true;
}return true;
});
Clazz.defineMethod (c$, "processHeader", 
function () {
});
Clazz.defineMethod (c$, "processInfo", 
function () {
});
Clazz.defineMethod (c$, "processAtoms", 
function () {
var ac = this.parseIntAt (this.line, 6);
for (var i = 0; i < ac; ++i) {
if (this.asc.ac != i) throw  new Exception ("GhemicalMMReader error #1");
this.rd ();
var atomIndex = this.parseIntStr (this.line);
if (atomIndex != i) throw  new Exception ("bad atom index in !Atomsexpected: " + i + " saw:" + atomIndex);
var elementNumber = this.parseInt ();
var atom = this.asc.addNewAtom ();
atom.elementNumber = elementNumber;
}
});
Clazz.defineMethod (c$, "processBonds", 
function () {
var bondCount = this.parseIntAt (this.line, 6);
for (var i = 0; i < bondCount; ++i) {
this.rd ();
var atomIndex1 = this.parseIntStr (this.line);
var atomIndex2 = this.parseInt ();
var orderCode = this.parseToken ();
var order = 0;
switch (orderCode.charAt (0)) {
case 'C':
order = 515;
break;
case 'T':
order = 3;
break;
case 'D':
order = 2;
break;
case 'S':
default:
order = 1;
}
this.asc.addNewBondWithOrder (atomIndex1, atomIndex2, order);
}
});
Clazz.defineMethod (c$, "processCoord", 
function () {
var atoms = this.asc.atoms;
var ac = this.asc.ac;
for (var i = 0; i < ac; ++i) this.setAtomCoordScaled (atoms[i], J.adapter.smarter.AtomSetCollectionReader.getTokensStr (this.rd ()), 1, 10);

});
Clazz.defineMethod (c$, "processCharges", 
function () {
var atoms = this.asc.atoms;
var ac = this.asc.ac;
for (var i = 0; i < ac; ++i) {
this.rd ();
var atomIndex = this.parseIntStr (this.line);
if (atomIndex != i) throw  new Exception ("bad atom index in !Chargesexpected: " + i + " saw:" + atomIndex);
atoms[i].partialCharge = this.parseFloat ();
}
});
});