Clazz.declarePackage("JU");
Clazz.load(["JU.Elements"], "JU.JmolMolecule", ["java.util.Hashtable", "JU.AU", "$.BS", "$.PT"], function(){
var c$ = Clazz.decorateAsClass(function(){
this.nodes = null;
this.moleculeIndex = 0;
this.modelIndex = 0;
this.indexInModel = 0;
this.firstAtomIndex = 0;
this.ac = 0;
this.nElements = 0;
this.elementCounts = null;
this.altElementCounts = null;
this.elementNumberMax = 0;
this.altElementMax = 0;
this.mf = null;
this.atomList = null;
this.atNos = null;
Clazz.instantialize(this, arguments);}, JU, "JmolMolecule", null);
Clazz.prepareFields (c$, function(){
this.elementCounts =  Clazz.newIntArray (JU.Elements.elementNumberMax, 0);
this.altElementCounts =  Clazz.newIntArray (JU.Elements.altElementMax, 0);
});
Clazz.makeConstructor(c$, 
function(){
});
c$.getMolecules = Clazz.defineMethod(c$, "getMolecules", 
function(atoms, bsModelAtoms, biobranches, bsExclude){
var bsToTest = null;
var bsBranch =  new JU.BS();
var thisModelIndex = -1;
var indexInModel = 0;
var moleculeCount = 0;
var molecules =  new Array(4);
if (bsExclude == null) bsExclude =  new JU.BS();
for (var i = 0; i < atoms.length; i++) if (!bsExclude.get(i) && !bsBranch.get(i)) {
var a = atoms[i];
if (a == null || a.isDeleted()) {
bsExclude.set(i);
continue;
}var modelIndex = a.getModelIndex();
if (modelIndex != thisModelIndex) {
thisModelIndex = modelIndex;
indexInModel = 0;
bsToTest = bsModelAtoms[modelIndex];
}bsBranch = JU.JmolMolecule.getBranchBitSet(atoms, i, bsToTest, biobranches, -1, true, true);
if (bsBranch.nextSetBit(0) >= 0) {
molecules = JU.JmolMolecule.addMolecule(molecules, moleculeCount++, atoms, i, bsBranch, modelIndex, indexInModel++, bsExclude);
}}
return JU.JmolMolecule.allocateArray(molecules, moleculeCount);
}, "~A,~A,JU.Lst,JU.BS");
c$.getBranchBitSet = Clazz.defineMethod(c$, "getBranchBitSet", 
function(atoms, atomIndex, bsToTest, biobranches, atomIndexNot, allowCyclic, allowBioResidue){
var bs = JU.BS.newN(atoms.length);
if (atomIndex < 0) return bs;
if (atomIndexNot >= 0) bsToTest.clear(atomIndexNot);
return (JU.JmolMolecule.getCovalentlyConnectedBitSet(atoms, atoms[atomIndex], bsToTest, allowCyclic, allowBioResidue, biobranches, bs, null, null) ? bs :  new JU.BS());
}, "~A,~N,JU.BS,JU.Lst,~N,~B,~B");
c$.addMolecule = Clazz.defineMethod(c$, "addMolecule", 
function(molecules, iMolecule, atoms, iAtom, bsBranch, modelIndex, indexInModel, bsExclude){
bsExclude.or(bsBranch);
if (iMolecule == molecules.length) molecules = JU.JmolMolecule.allocateArray(molecules, iMolecule * 2 + 1);
molecules[iMolecule] = JU.JmolMolecule.initialize(atoms, iMolecule, iAtom, bsBranch, modelIndex, indexInModel);
return molecules;
}, "~A,~N,~A,~N,JU.BS,~N,~N,JU.BS");
c$.getMolecularFormulaAtoms = Clazz.defineMethod(c$, "getMolecularFormulaAtoms", 
function(atoms, bsSelected, wts, isEmpirical){
var m =  new JU.JmolMolecule();
m.nodes = atoms;
m.atomList = bsSelected;
return m.getMolecularFormula(false, wts, isEmpirical);
}, "~A,JU.BS,~A,~B");
Clazz.defineMethod(c$, "getMolecularFormula", 
function(includeMissingHydrogens, wts, isEmpirical){
this.getMFArray(includeMissingHydrogens, wts, isEmpirical);
if (this.elementCounts[0] < 0) return "?";
var mf = "";
var sep = "";
var nX;
for (var i = 1; i <= this.elementNumberMax; i++) {
nX = this.elementCounts[i];
if (nX != 0) {
mf += sep + JU.Elements.elementSymbolFromNumber(i) + " " + nX;
sep = " ";
}}
return mf;
}, "~B,~A,~B");
Clazz.defineMethod(c$, "getMFArray", 
function(includeMissingHydrogens, wts, isEmpirical){
if (this.atomList == null) {
this.atomList =  new JU.BS();
this.atomList.setBits(0, this.atNos == null ? this.nodes.length : this.atNos.length);
}this.elementCounts =  Clazz.newIntArray (JU.Elements.elementNumberMax, 0);
this.altElementCounts =  Clazz.newIntArray (JU.Elements.altElementMax, 0);
this.ac = this.atomList.cardinality();
this.nElements = 0;
for (var p = 0, i = this.atomList.nextSetBit(0); i >= 0; i = this.atomList.nextSetBit(i + 1), p++) {
var n;
var node = null;
if (this.atNos == null) {
node = this.nodes[i];
if (node == null) continue;
n = node.getAtomicAndIsotopeNumber();
} else {
n = this.atNos[i];
}var f = (wts == null ? 1 : Clazz.floatToInt(8 * wts[p]));
if (n < JU.Elements.elementNumberMax) {
if (this.elementCounts[n] == 0) this.nElements++;
this.elementCounts[n] += f;
this.elementNumberMax = Math.max(this.elementNumberMax, n);
} else {
n = JU.Elements.altElementIndexFromNumber(n);
if (this.altElementCounts[n] == 0) this.nElements++;
this.altElementCounts[n] += f;
this.altElementMax = Math.max(this.altElementMax, n);
}if (includeMissingHydrogens) {
var nH = Math.max(0, node.getImplicitHydrogenCount()) + Math.max(node.getExplicitHydrogenCount(), 0);
if (nH > 0) {
if (this.elementCounts[1] == 0) this.nElements++;
this.elementCounts[1] += nH * f;
this.elementNumberMax = Math.max(this.elementNumberMax, 1);
}}}
if (wts != null) for (var i = 1; i <= this.elementNumberMax; i++) {
var c = Clazz.doubleToInt(this.elementCounts[i] / 8);
if (c * 8 != this.elementCounts[i]) {
this.elementCounts[0] = -1;
return this.elementCounts;
}this.elementCounts[i] = c;
}
if (isEmpirical) {
var min = 2;
var ok = true;
while (ok) {
min = 100000;
var c;
for (var i = 1; i <= this.elementNumberMax; i++) if ((c = this.elementCounts[i]) > 0 && c < min) min = c;

if (min == 1) break;
var j = min;
for (; j > 1; j--) {
ok = true;
for (var i = 1; i <= this.elementNumberMax && ok; i++) if (Clazz.doubleToInt((c = this.elementCounts[i]) / j) * j != c) ok = false;

if (ok) {
for (var i = 1; i <= this.elementNumberMax; i++) this.elementCounts[i] /= j;

break;
}}
}
}return this.elementCounts;
}, "~B,~A,~B");
c$.initialize = Clazz.defineMethod(c$, "initialize", 
function(nodes, moleculeIndex, firstAtomIndex, atomList, modelIndex, indexInModel){
var jm =  new JU.JmolMolecule();
jm.nodes = nodes;
jm.firstAtomIndex = firstAtomIndex;
jm.atomList = atomList;
jm.ac = atomList.cardinality();
jm.moleculeIndex = moleculeIndex;
jm.modelIndex = modelIndex;
jm.indexInModel = indexInModel;
return jm;
}, "~A,~N,~N,JU.BS,~N,~N");
c$.getCovalentlyConnectedBitSet = Clazz.defineMethod(c$, "getCovalentlyConnectedBitSet", 
function(atoms, atom, bsToTest, allowCyclic, allowBioResidue, biobranches, bsResult, origAtom, prevAtom){
var atomIndex = atom.getIndex();
if (!bsToTest.get(atomIndex)) return allowCyclic;
if (!allowBioResidue && atom.getBioStructureTypeName().length > 0) return allowCyclic;
bsToTest.clear(atomIndex);
if (biobranches != null && !bsResult.get(atomIndex)) {
for (var i = biobranches.size(); --i >= 0; ) {
var b = biobranches.get(i);
if (b.get(atomIndex)) {
bsResult.or(b);
bsToTest.andNot(b);
for (var j = b.nextSetBit(0); j >= 0; j = b.nextSetBit(j + 1)) {
var atom1 = atoms[j];
if (atom1 == null) continue;
bsToTest.set(j);
JU.JmolMolecule.getCovalentlyConnectedBitSet(atoms, atom1, bsToTest, allowCyclic, allowBioResidue, biobranches, bsResult, origAtom, atom);
bsToTest.clear(j);
}
break;
}}
}bsResult.set(atomIndex);
var bonds = atom.getEdges();
if (bonds == null) return true;
for (var i = bonds.length; --i >= 0; ) {
var bond = bonds[i];
if (bond != null && bond.isCovalent()) {
var n = bond.getOtherNode(atom);
if (n === prevAtom) continue;
if (n === origAtom) return false;
if (!JU.JmolMolecule.getCovalentlyConnectedBitSet(atoms, n, bsToTest, allowCyclic, allowBioResidue, biobranches, bsResult, origAtom, atom)) return false;
}}
return true;
}, "~A,JU.Node,JU.BS,~B,~B,JU.Lst,JU.BS,JU.Node,JU.Node");
c$.allocateArray = Clazz.defineMethod(c$, "allocateArray", 
function(molecules, len){
return (len == molecules.length ? molecules : JU.AU.arrayCopyObject(molecules, len));
}, "~A,~N");
c$.getBitSetForMF = Clazz.defineMethod(c$, "getBitSetForMF", 
function(at, bsAtoms, mf){
var map =  new java.util.Hashtable();
var ch;
var isDigit;
mf = JU.PT.rep(JU.PT.clean(mf + "Z"), " ", "");
for (var i = 0, pt = 0, pt0 = 0, n = mf.length; i < n; i++) {
if ((isDigit = Character.isDigit((ch = mf.charAt(i)))) || i > 0 && Character.isUpperCase(ch)) {
pt0 = i;
var s = mf.substring(pt, pt0).trim();
if (isDigit) while (i < n && Character.isDigit(mf.charAt(i))) i++;

pt = i;
map.put(s,  Clazz.newIntArray(-1, [isDigit ? JU.PT.parseInt(mf.substring(pt0, pt)) : 1]));
}}
var bs =  new JU.BS();
for (var i = bsAtoms.nextSetBit(0); i >= 0; i = bsAtoms.nextSetBit(i + 1)) {
var a = at[i].getElementSymbol();
var c = map.get(a);
if (c == null || c[0]-- < 1) continue;
bs.set(i);
}
for (var e, $e = map.values().iterator (); $e.hasNext()&& ((e = $e.next ()) || true);) if (e[0] > 0) return  new JU.BS();

return bs;
}, "~A,JU.BS,~S");
c$.getBranchesForInversion = Clazz.defineMethod(c$, "getBranchesForInversion", 
function(at, atomIndex, bsToTest){
var bs =  new JU.BS();
var a = at[atomIndex];
var bonds = a.getEdges();
for (var i = a.getBondCount(); --i >= 0; ) {
if (bonds[i].getBondType() == 1) bs.set(bonds[i].getOtherNode(a).getIndex());
}
if (bs.cardinality() < 2) {
bs.clearAll();
} else {
for (var i = bs.nextSetBit(0); i >= 0; i = bs.nextSetBit(i + 1)) {
if (at[i].getCovalentBondCount() == 1) continue;
var bs0 = JU.BS.copy(bsToTest);
bs0.clear(atomIndex);
var bs1 = JU.BS.newN(at.length);
if (!JU.JmolMolecule.getCovalentlyConnectedBitSet(at, at[i], bs0, true, true, null, bs1, at[atomIndex], at[atomIndex])) {
bs.clear(i);
}}
}return bs;
}, "~A,~N,JU.BS");
});
;//5.0.1-v2 Tue Jul 23 17:25:20 CDT 2024
