File size: 4,307 Bytes
233f6d4 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 | Clazz.declarePackage ("JS");
Clazz.load (["JS.CIPData", "java.util.Hashtable"], "JS.CIPDataTracker", ["JU.BS", "JV.JC"], function () {
c$ = Clazz.decorateAsClass (function () {
this.htTracker = null;
if (!Clazz.isClassDefined ("JS.CIPDataTracker.CIPTracker")) {
JS.CIPDataTracker.$CIPDataTracker$CIPTracker$ ();
}
this.lastIndex = -1;
this.lastInfo = null;
Clazz.instantialize (this, arguments);
}, JS, "CIPDataTracker", JS.CIPData);
Clazz.prepareFields (c$, function () {
this.htTracker = new java.util.Hashtable ();
});
Clazz.overrideMethod (c$, "isTracker",
function () {
return true;
});
Clazz.overrideMethod (c$, "track",
function (cip, a, b, sphere, finalScore, trackTerminal) {
if (a == null || b == null || a.rootSubstituent === b.rootSubstituent) return;
var t;
var a1;
var b1;
if (finalScore > 0) {
a1 = b;
b1 = a;
} else {
a1 = a;
b1 = b;
}t = Clazz.innerTypeInstance (JS.CIPDataTracker.CIPTracker, this, null, cip.currentRule, a1, b1, sphere, Math.abs (finalScore), trackTerminal);
this.htTracker.put (JS.CIPDataTracker.getTrackerKey (cip.root, a1, b1), t);
}, "JS.CIPChirality,JS.CIPChirality.CIPAtom,JS.CIPChirality.CIPAtom,~N,~N,~B");
Clazz.overrideMethod (c$, "getRootTrackerResult",
function (root) {
var s = "";
for (var i = 0; i < 3; i++) {
s += "\t" + root.atoms[i] + "\t--------------\n";
var t = this.htTracker.get (JS.CIPDataTracker.getTrackerKey (root, root.atoms[i], root.atoms[i + 1]));
if (t != null) {
var n = Math.max (t.bsa.length (), t.bsb.length ());
s += t.getTrackerLine (t.a, t.bsa, (t.rule == 8 ? t.a.listRS[2] : null), n);
s += "\t " + JV.JC.getCIPRuleName (t.rule) + "\n";
s += t.getTrackerLine (t.b, t.bsb, (t.rule == 8 ? t.b.listRS[2] : null), n);
}}
s += "\t" + root.atoms[3] + "\t--------------\n";
System.out.println (root + "\n\n" + s);
this.setCIPInfo (s, root.atom.getIndex (), root.atom.getAtomName ());
return s;
}, "JS.CIPChirality.CIPAtom");
Clazz.defineMethod (c$, "setCIPInfo",
function (s, index, name) {
var modelInfo = this.getModelAuxiliaryInfoForAtom (index);
if (modelInfo != null) {
var cipInfo = modelInfo.get ("CIPInfo");
if (cipInfo == null) modelInfo.put ("CIPInfo", cipInfo = new java.util.Hashtable ());
cipInfo.put (name, s);
}}, "~S,~N,~S");
Clazz.defineMethod (c$, "getModelAuxiliaryInfoForAtom",
function (index) {
return (index == this.lastIndex ? this.lastInfo : (this.lastInfo = this.vwr.ms.getModelAuxiliaryInfo (this.vwr.ms.at[this.lastIndex = index].getModelIndex ())));
}, "~N");
c$.getTrackerKey = Clazz.defineMethod (c$, "getTrackerKey",
function (root, a, b) {
return (b.rootSubstituent == null ? "" : root.atom.getAtomName () + "." + a.rootSubstituent.atom.getAtomName () + "-" + b.rootSubstituent.atom.getAtomName ());
}, "JS.CIPChirality.CIPAtom,JS.CIPChirality.CIPAtom,JS.CIPChirality.CIPAtom");
c$.$CIPDataTracker$CIPTracker$ = function () {
Clazz.pu$h(self.c$);
c$ = Clazz.decorateAsClass (function () {
Clazz.prepareCallback (this, arguments);
this.a = null;
this.b = null;
this.sphere = 0;
this.score = 0;
this.rule = 0;
this.bsa = null;
this.bsb = null;
this.trackTerminal = false;
Clazz.instantialize (this, arguments);
}, JS.CIPDataTracker, "CIPTracker");
Clazz.makeConstructor (c$,
function (a, b, c, d, e, f) {
this.rule = a;
this.a = b;
this.b = c;
this.sphere = d;
this.score = e;
this.trackTerminal = f;
this.bsa = b.listRS == null ? new JU.BS () : b.listRS[0];
this.bsb = c.listRS == null ? new JU.BS () : c.listRS[0];
}, "~N,JS.CIPChirality.CIPAtom,JS.CIPChirality.CIPAtom,~N,~N,~B");
Clazz.defineMethod (c$, "getTrackerLine",
function (a, b, c, d) {
return "\t\t" + a.myPath + (!this.trackTerminal ? "" : a.isTerminal ? "-o" : "-" + a.atoms[0].atom.getAtomName ()) + (this.rule != 8 && b.length () == 0 ? "" : "\t" + this.getLikeUnlike (b, a.listRS, d) + (c == null ? "" : " " + this.getLikeUnlike (c, a.listRS, -d))) + "\n";
}, "JS.CIPChirality.CIPAtom,JU.BS,JU.BS,~N");
Clazz.defineMethod (c$, "getLikeUnlike",
function (a, b, c) {
if (this.rule != 8 && this.rule != 6) return "";
var d = (c > 0 && (this.rule == 8 || a === b[1]) ? "(R)" : "(S)");
c = Math.abs (c);
for (var e = 0; e < c; e++) d += (a.get (e) ? "l" : "u");
return d;
}, "JU.BS,~A,~N");
c$ = Clazz.p0p ();
};
});
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