Clazz.declarePackage ("J.adapter.smarter");
Clazz.load (["java.util.Hashtable"], "J.adapter.smarter.AtomSetCollection", ["java.lang.Boolean", "$.Float", "java.util.Collections", "$.Properties", "JU.AU", "$.BS", "$.Lst", "$.P3", "$.V3", "J.adapter.smarter.Atom", "$.Bond", "$.SmarterJmolAdapter", "J.api.Interface", "JU.Logger"], function () {
c$ = Clazz.decorateAsClass (function () {
this.reader = null;
this.bsAtoms = null;
this.fileTypeName = null;
this.collectionName = null;
this.atomSetInfo = null;
this.atoms = null;
this.ac = 0;
this.bonds = null;
this.bondCount = 0;
this.structures = null;
this.structureCount = 0;
this.atomSetCount = 0;
this.iSet = -1;
this.atomSetNumbers = null;
this.atomSetAtomIndexes = null;
this.atomSetAtomCounts = null;
this.atomSetBondCounts = null;
this.atomSetAuxiliaryInfo = null;
this.errorMessage = null;
this.coordinatesAreFractional = false;
this.isTrajectory = false;
this.trajectoryStepCount = 0;
this.trajectorySteps = null;
this.vibrationSteps = null;
this.trajectoryNames = null;
this.doFixPeriodic = false;
this.allowMultiple = false;
this.readerList = null;
this.bsStructuredModels = null;
this.haveAnisou = false;
this.baseSymmetryAtomCount = 0;
this.checkLatticeOnly = false;
this.xtalSymmetry = null;
this.bondIndex0 = 0;
this.checkSpecial = true;
this.atomSymbolicMap = null;
this.haveUnitCell = false;
this.vibScale = 0;
Clazz.instantialize (this, arguments);
}, J.adapter.smarter, "AtomSetCollection");
Clazz.prepareFields (c$, function () {
this.atomSetInfo =  new java.util.Hashtable ();
this.atoms =  new Array (256);
this.bonds =  new Array (256);
this.structures =  new Array (16);
this.atomSetNumbers =  Clazz.newIntArray (16, 0);
this.atomSetAtomIndexes =  Clazz.newIntArray (16, 0);
this.atomSetAtomCounts =  Clazz.newIntArray (16, 0);
this.atomSetBondCounts =  Clazz.newIntArray (16, 0);
this.atomSetAuxiliaryInfo =  new Array (16);
this.atomSymbolicMap =  new java.util.Hashtable ();
});
Clazz.defineMethod (c$, "setCollectionName", 
function (collectionName) {
if (collectionName != null && (collectionName = collectionName.trim ()).length > 0) this.collectionName = collectionName;
}, "~S");
Clazz.defineMethod (c$, "clearGlobalBoolean", 
function (globalIndex) {
this.atomSetInfo.remove (J.adapter.smarter.AtomSetCollection.globalBooleans[globalIndex]);
}, "~N");
Clazz.defineMethod (c$, "setGlobalBoolean", 
function (globalIndex) {
this.setInfo (J.adapter.smarter.AtomSetCollection.globalBooleans[globalIndex], Boolean.TRUE);
}, "~N");
Clazz.defineMethod (c$, "getGlobalBoolean", 
function (globalIndex) {
return (this.atomSetInfo.get (J.adapter.smarter.AtomSetCollection.globalBooleans[globalIndex]) === Boolean.TRUE);
}, "~N");
Clazz.makeConstructor (c$, 
function (fileTypeName, reader, array, list) {
this.fileTypeName = fileTypeName;
this.reader = reader;
this.allowMultiple = (reader == null || reader.desiredVibrationNumber < 0);
var p =  new java.util.Properties ();
p.put ("PATH_KEY", ".PATH");
p.put ("PATH_SEPARATOR", J.adapter.smarter.SmarterJmolAdapter.PATH_SEPARATOR);
this.setInfo ("properties", p);
if (array != null) {
var n = 0;
this.readerList =  new JU.Lst ();
for (var i = 0; i < array.length; i++) if (array[i].ac > 0 || array[i].reader != null && array[i].reader.mustFinalizeModelSet) this.appendAtomSetCollection (n++, array[i]);

if (n > 1) this.setInfo ("isMultiFile", Boolean.TRUE);
} else if (list != null) {
this.setInfo ("isMultiFile", Boolean.TRUE);
this.appendAtomSetCollectionList (list);
}}, "~S,J.adapter.smarter.AtomSetCollectionReader,~A,JU.Lst");
Clazz.defineMethod (c$, "appendAtomSetCollectionList", 
 function (list) {
var n = list.size ();
if (n == 0) {
this.errorMessage = "No file found!";
return;
}for (var i = 0; i < n; i++) {
var o = list.get (i);
if (Clazz.instanceOf (o, JU.Lst)) this.appendAtomSetCollectionList (o);
 else this.appendAtomSetCollection (i, o);
}
}, "JU.Lst");
Clazz.defineMethod (c$, "setTrajectory", 
function () {
if (!this.isTrajectory) this.trajectorySteps =  new JU.Lst ();
this.isTrajectory = true;
var n = (this.bsAtoms == null ? this.ac : this.bsAtoms.cardinality ());
if (n == 0) return;
var trajectoryStep =  new Array (n);
var haveVibrations = (n > 0 && this.atoms[0].vib != null && !Float.isNaN (this.atoms[0].vib.z));
var vibrationStep = (haveVibrations ?  new Array (n) : null);
var prevSteps = (this.trajectoryStepCount == 0 ? null : this.trajectorySteps.get (this.trajectoryStepCount - 1));
for (var i = 0, ii = 0; i < this.ac; i++) {
if (this.bsAtoms != null && !this.bsAtoms.get (i)) continue;
var pt = JU.P3.newP (this.atoms[i]);
if (this.doFixPeriodic && prevSteps != null) pt = J.adapter.smarter.AtomSetCollection.fixPeriodic (pt, prevSteps[i]);
trajectoryStep[ii] = pt;
if (haveVibrations) vibrationStep[ii] = this.atoms[i].vib;
ii++;
}
if (haveVibrations) {
if (this.vibrationSteps == null) {
this.vibrationSteps =  new JU.Lst ();
for (var i = 0; i < this.trajectoryStepCount; i++) this.vibrationSteps.addLast (null);

}this.vibrationSteps.addLast (vibrationStep);
}this.trajectorySteps.addLast (trajectoryStep);
this.trajectoryStepCount++;
});
Clazz.defineMethod (c$, "appendAtomSetCollection", 
function (collectionIndex, collection) {
if (collection.reader != null && collection.reader.mustFinalizeModelSet) this.readerList.addLast (collection.reader);
var existingAtomsCount = this.ac;
this.setInfo ("loadState", collection.atomSetInfo.get ("loadState"));
if (collection.bsAtoms != null) {
if (this.bsAtoms == null) this.bsAtoms =  new JU.BS ();
for (var i = collection.bsAtoms.nextSetBit (0); i >= 0; i = collection.bsAtoms.nextSetBit (i + 1)) this.bsAtoms.set (existingAtomsCount + i);

}var clonedAtoms = 0;
var atomSetCount0 = this.atomSetCount;
for (var atomSetNum = 0; atomSetNum < collection.atomSetCount; atomSetNum++) {
this.newAtomSet ();
var info = this.atomSetAuxiliaryInfo[this.iSet] = collection.atomSetAuxiliaryInfo[atomSetNum];
var atomInfo = info.get ("PDB_CONECT_firstAtom_count_max");
if (atomInfo != null) atomInfo[0] += existingAtomsCount;
this.setCurrentModelInfo ("title", collection.collectionName);
this.setAtomSetName (collection.getAtomSetName (atomSetNum));
for (var atomNum = 0; atomNum < collection.atomSetAtomCounts[atomSetNum]; atomNum++) {
try {
if (this.bsAtoms != null) this.bsAtoms.set (this.ac);
this.newCloneAtom (collection.atoms[clonedAtoms]);
} catch (e) {
if (Clazz.exceptionOf (e, Exception)) {
this.errorMessage = "appendAtomCollection error: " + e;
} else {
throw e;
}
}
clonedAtoms++;
}
this.atomSetNumbers[this.iSet] = (collectionIndex < 0 ? this.iSet + 1 : ((collectionIndex + 1) * 1000000) + collection.atomSetNumbers[atomSetNum]);
}
for (var bondNum = 0; bondNum < collection.bondCount; bondNum++) {
var bond = collection.bonds[bondNum];
this.addNewBondWithOrder (bond.atomIndex1 + existingAtomsCount, bond.atomIndex2 + existingAtomsCount, bond.order);
}
for (var i = J.adapter.smarter.AtomSetCollection.globalBooleans.length; --i >= 0; ) if (collection.getGlobalBoolean (i)) this.setGlobalBoolean (i);

for (var i = 0; i < collection.structureCount; i++) {
var s = collection.structures[i];
this.addStructure (s);
s.modelStartEnd[0] += atomSetCount0;
s.modelStartEnd[1] += atomSetCount0;
}
}, "~N,J.adapter.smarter.AtomSetCollection");
Clazz.defineMethod (c$, "setNoAutoBond", 
function () {
this.setInfo ("noAutoBond", Boolean.TRUE);
});
Clazz.defineMethod (c$, "freeze", 
function (reverseModels) {
if (this.atomSetCount == 1 && this.collectionName == null) this.collectionName = this.getAtomSetAuxiliaryInfoValue (0, "name");
if (reverseModels) this.reverseAtomSets ();
if (this.trajectoryStepCount > 1) this.finalizeTrajectory ();
this.getList (true);
this.getList (false);
for (var i = 0; i < this.atomSetCount; i++) {
this.setModelInfoForSet ("initialAtomCount", Integer.$valueOf (this.atomSetAtomCounts[i]), i);
this.setModelInfoForSet ("initialBondCount", Integer.$valueOf (this.atomSetBondCounts[i]), i);
}
}, "~B");
Clazz.defineMethod (c$, "reverseAtomSets", 
 function () {
this.reverseArray (this.atomSetAtomIndexes);
this.reverseArray (this.atomSetNumbers);
this.reverseArray (this.atomSetAtomCounts);
this.reverseArray (this.atomSetBondCounts);
J.adapter.smarter.AtomSetCollection.reverseList (this.trajectorySteps);
J.adapter.smarter.AtomSetCollection.reverseList (this.trajectoryNames);
J.adapter.smarter.AtomSetCollection.reverseList (this.vibrationSteps);
this.reverseObject (this.atomSetAuxiliaryInfo);
for (var i = 0; i < this.ac; i++) this.atoms[i].atomSetIndex = this.atomSetCount - 1 - this.atoms[i].atomSetIndex;

for (var i = 0; i < this.structureCount; i++) {
var m = this.structures[i].modelStartEnd[0];
if (m >= 0) {
this.structures[i].modelStartEnd[0] = this.atomSetCount - 1 - this.structures[i].modelStartEnd[1];
this.structures[i].modelStartEnd[1] = this.atomSetCount - 1 - m;
}}
for (var i = 0; i < this.bondCount; i++) this.bonds[i].atomSetIndex = this.atomSetCount - 1 - this.atoms[this.bonds[i].atomIndex1].atomSetIndex;

this.reverseSets (this.bonds, this.bondCount);
var lists = JU.AU.createArrayOfArrayList (this.atomSetCount);
for (var i = 0; i < this.atomSetCount; i++) lists[i] =  new JU.Lst ();

for (var i = 0; i < this.ac; i++) lists[this.atoms[i].atomSetIndex].addLast (this.atoms[i]);

var newIndex =  Clazz.newIntArray (this.ac, 0);
var n = this.ac;
for (var i = this.atomSetCount; --i >= 0; ) for (var j = lists[i].size (); --j >= 0; ) {
var a = this.atoms[--n] = lists[i].get (j);
newIndex[a.index] = n;
a.index = n;
}

for (var i = 0; i < this.bondCount; i++) {
this.bonds[i].atomIndex1 = newIndex[this.bonds[i].atomIndex1];
this.bonds[i].atomIndex2 = newIndex[this.bonds[i].atomIndex2];
}
for (var i = 0; i < this.atomSetCount; i++) {
var conect = this.getAtomSetAuxiliaryInfoValue (i, "PDB_CONECT_firstAtom_count_max");
if (conect == null) continue;
conect[0] = newIndex[conect[0]];
conect[1] = this.atomSetAtomCounts[i];
}
});
Clazz.defineMethod (c$, "reverseSets", 
 function (o, n) {
var lists = JU.AU.createArrayOfArrayList (this.atomSetCount);
for (var i = 0; i < this.atomSetCount; i++) lists[i] =  new JU.Lst ();

for (var i = 0; i < n; i++) {
var index = o[i].atomSetIndex;
if (index < 0) return;
lists[o[i].atomSetIndex].addLast (o[i]);
}
for (var i = this.atomSetCount; --i >= 0; ) for (var j = lists[i].size (); --j >= 0; ) o[--n] = lists[i].get (j);


}, "~A,~N");
Clazz.defineMethod (c$, "reverseObject", 
 function (o) {
var n = this.atomSetCount;
for (var i = Clazz.doubleToInt (n / 2); --i >= 0; ) JU.AU.swap (o, i, n - 1 - i);

}, "~A");
c$.reverseList = Clazz.defineMethod (c$, "reverseList", 
 function (list) {
if (list == null) return;
java.util.Collections.reverse (list);
}, "JU.Lst");
Clazz.defineMethod (c$, "reverseArray", 
 function (a) {
var n = this.atomSetCount;
for (var i = Clazz.doubleToInt (n / 2); --i >= 0; ) JU.AU.swapInt (a, i, n - 1 - i);

}, "~A");
Clazz.defineMethod (c$, "getList", 
 function (isAltLoc) {
var i;
for (i = this.ac; --i >= 0; ) if (this.atoms[i] != null && (isAltLoc ? this.atoms[i].altLoc : this.atoms[i].insertionCode) != '\0') break;

if (i < 0) return;
var lists =  new Array (this.atomSetCount);
for (i = 0; i < this.atomSetCount; i++) lists[i] = "";

var pt;
for (i = 0; i < this.ac; i++) {
if (this.atoms[i] == null) continue;
var id = (isAltLoc ? this.atoms[i].altLoc : this.atoms[i].insertionCode);
if (id != '\0' && lists[pt = this.atoms[i].atomSetIndex].indexOf (id) < 0) lists[pt] += id;
}
var type = (isAltLoc ? "altLocs" : "insertionCodes");
for (i = 0; i < this.atomSetCount; i++) if (lists[i].length > 0) this.setModelInfoForSet (type, lists[i], i);

}, "~B");
Clazz.defineMethod (c$, "finish", 
function () {
if (this.reader != null) this.reader.finalizeModelSet ();
 else if (this.readerList != null) for (var i = 0; i < this.readerList.size (); i++) this.readerList.get (i).finalizeModelSet ();

this.atoms = null;
this.atomSetAtomCounts =  Clazz.newIntArray (16, 0);
this.atomSetAuxiliaryInfo =  new Array (16);
this.atomSetInfo =  new java.util.Hashtable ();
this.atomSetCount = 0;
this.atomSetNumbers =  Clazz.newIntArray (16, 0);
this.atomSymbolicMap =  new java.util.Hashtable ();
this.bonds = null;
this.iSet = -1;
this.readerList = null;
this.xtalSymmetry = null;
this.structures =  new Array (16);
this.structureCount = 0;
this.trajectorySteps = null;
this.vibrationSteps = null;
});
Clazz.defineMethod (c$, "discardPreviousAtoms", 
function () {
for (var i = this.ac; --i >= 0; ) this.atoms[i] = null;

this.ac = 0;
this.atomSymbolicMap.clear ();
this.atomSetCount = 0;
this.iSet = -1;
for (var i = this.atomSetAuxiliaryInfo.length; --i >= 0; ) {
this.atomSetAtomCounts[i] = 0;
this.atomSetBondCounts[i] = 0;
this.atomSetAuxiliaryInfo[i] = null;
}
});
Clazz.defineMethod (c$, "removeCurrentAtomSet", 
function () {
if (this.iSet < 0) return;
var ai = this.atomSetAtomIndexes[this.iSet];
if (this.bsAtoms != null) this.bsAtoms.clearBits (ai, this.ac);
this.ac = ai;
this.atomSetAtomCounts[this.iSet] = 0;
this.iSet--;
this.atomSetCount--;
this.reader.doCheckUnitCell = false;
});
Clazz.defineMethod (c$, "getHydrogenAtomCount", 
function () {
var n = 0;
for (var i = 0; i < this.ac; i++) if (this.atoms[i].elementNumber == 1 || this.atoms[i].elementSymbol.equals ("H")) n++;

return n;
});
Clazz.defineMethod (c$, "newCloneAtom", 
function (atom) {
var clone = atom.getClone ();
this.addAtom (clone);
return clone;
}, "J.adapter.smarter.Atom");
Clazz.defineMethod (c$, "cloneFirstAtomSet", 
function (atomCount) {
if (!this.allowMultiple) return 0;
this.newAtomSet ();
if (atomCount == 0) atomCount = this.atomSetAtomCounts[0];
for (var i = 0; i < atomCount; ++i) this.newCloneAtom (this.atoms[i]);

return this.ac;
}, "~N");
Clazz.defineMethod (c$, "cloneAtomSetWithBonds", 
function (isLast) {
var nBonds = this.atomSetBondCounts[isLast ? this.iSet : 0];
var atomIncrement = (isLast ? this.cloneLastAtomSet () : this.cloneFirstAtomSet (0));
if (atomIncrement > 0) for (var i = 0; i < nBonds; i++) {
var bond = this.bonds[this.bondCount - nBonds];
this.addNewBondWithOrder (bond.atomIndex1 + atomIncrement, bond.atomIndex2 + atomIncrement, bond.order);
}
}, "~B");
Clazz.defineMethod (c$, "cloneLastAtomSet", 
function () {
return this.cloneLastAtomSetFromPoints (0, null);
});
Clazz.defineMethod (c$, "cloneLastAtomSetFromPoints", 
function (ac, pts) {
if (!this.allowMultiple) return 0;
var count = (ac > 0 ? ac : this.getLastAtomSetAtomCount ());
var atomIndex = this.getLastAtomSetAtomIndex ();
this.newAtomSet ();
for (var i = 0; i < count; ++i) {
var atom = this.newCloneAtom (this.atoms[atomIndex++]);
if (pts != null) atom.setT (pts[i]);
}
return count;
}, "~N,~A");
Clazz.defineMethod (c$, "getLastAtomSetAtomCount", 
function () {
return this.atomSetAtomCounts[this.iSet];
});
Clazz.defineMethod (c$, "getLastAtomSetAtomIndex", 
function () {
return this.ac - this.atomSetAtomCounts[this.iSet];
});
Clazz.defineMethod (c$, "addNewAtom", 
function () {
return this.addAtom ( new J.adapter.smarter.Atom ());
});
Clazz.defineMethod (c$, "addAtom", 
function (atom) {
if (this.ac == this.atoms.length) {
if (this.ac > 200000) this.atoms = JU.AU.ensureLength (this.atoms, this.ac + 50000);
 else this.atoms = JU.AU.doubleLength (this.atoms);
}if (this.atomSetCount == 0) this.newAtomSet ();
atom.index = this.ac;
this.atoms[this.ac++] = atom;
atom.atomSetIndex = this.iSet;
atom.atomSite = this.atomSetAtomCounts[this.iSet]++;
return atom;
}, "J.adapter.smarter.Atom");
Clazz.defineMethod (c$, "addAtomWithMappedName", 
function (atom) {
var atomName = this.addAtom (atom).atomName;
if (atomName != null) this.atomSymbolicMap.put (atomName, atom);
}, "J.adapter.smarter.Atom");
Clazz.defineMethod (c$, "addAtomWithMappedSerialNumber", 
function (atom) {
var atomSerial = this.addAtom (atom).atomSerial;
if (atomSerial != -2147483648) this.atomSymbolicMap.put ("" + atomSerial, atom);
}, "J.adapter.smarter.Atom");
Clazz.defineMethod (c$, "getAtomFromName", 
function (atomName) {
return this.atomSymbolicMap.get (atomName);
}, "~S");
Clazz.defineMethod (c$, "getAtomIndex", 
function (name) {
var a = this.atomSymbolicMap.get (name);
return (a == null ? -1 : a.index);
}, "~S");
Clazz.defineMethod (c$, "addNewBondWithOrder", 
function (atomIndex1, atomIndex2, order) {
if (atomIndex1 >= 0 && atomIndex1 < this.ac && atomIndex2 >= 0 && atomIndex2 < this.ac && atomIndex1 != atomIndex2) this.addBond ( new J.adapter.smarter.Bond (atomIndex1, atomIndex2, order));
}, "~N,~N,~N");
Clazz.defineMethod (c$, "addNewBondFromNames", 
function (atomName1, atomName2, order) {
this.addNewBondWithOrderA (this.getAtomFromName (atomName1), this.getAtomFromName (atomName2), order);
}, "~S,~S,~N");
Clazz.defineMethod (c$, "addNewBondWithOrderA", 
function (atom1, atom2, order) {
if (atom1 != null && atom2 != null) this.addNewBondWithOrder (atom1.index, atom2.index, order);
}, "J.adapter.smarter.Atom,J.adapter.smarter.Atom,~N");
Clazz.defineMethod (c$, "addBond", 
function (bond) {
if (this.trajectoryStepCount > 0) return;
if (bond.atomIndex1 < 0 || bond.atomIndex2 < 0 || bond.order < 0 || bond.atomIndex1 == bond.atomIndex2 || this.atoms[bond.atomIndex1].atomSetIndex != this.atoms[bond.atomIndex2].atomSetIndex) {
if (JU.Logger.debugging) {
JU.Logger.debug (">>>>>>BAD BOND:" + bond.atomIndex1 + "-" + bond.atomIndex2 + " order=" + bond.order);
}return;
}if (this.bondCount == this.bonds.length) this.bonds = JU.AU.arrayCopyObject (this.bonds, this.bondCount + 1024);
this.bonds[this.bondCount++] = bond;
this.atomSetBondCounts[this.iSet]++;
}, "J.adapter.smarter.Bond");
Clazz.defineMethod (c$, "finalizeStructures", 
function () {
if (this.structureCount == 0) return;
this.bsStructuredModels =  new JU.BS ();
var map =  new java.util.Hashtable ();
for (var i = 0; i < this.structureCount; i++) {
var s = this.structures[i];
if (s.modelStartEnd[0] == -1) {
s.modelStartEnd[0] = 0;
s.modelStartEnd[1] = this.atomSetCount - 1;
}this.bsStructuredModels.setBits (s.modelStartEnd[0], s.modelStartEnd[1] + 1);
if (s.strandCount == 0) continue;
var key = s.structureID + " " + s.modelStartEnd[0];
var v = map.get (key);
var count = (v == null ? 0 : v.intValue ()) + 1;
map.put (key, Integer.$valueOf (count));
}
for (var i = 0; i < this.structureCount; i++) {
var s = this.structures[i];
if (s.strandCount == 1) s.strandCount = map.get (s.structureID + " " + s.modelStartEnd[0]).intValue ();
}
});
Clazz.defineMethod (c$, "addStructure", 
function (structure) {
if (this.structureCount == this.structures.length) this.structures = JU.AU.arrayCopyObject (this.structures, this.structureCount + 32);
this.structures[this.structureCount++] = structure;
}, "J.adapter.smarter.Structure");
Clazz.defineMethod (c$, "addVibrationVectorWithSymmetry", 
function (iatom, vx, vy, vz, withSymmetry) {
if (!withSymmetry) {
this.addVibrationVector (iatom, vx, vy, vz);
return;
}var atomSite = this.atoms[iatom].atomSite;
var atomSetIndex = this.atoms[iatom].atomSetIndex;
for (var i = iatom; i < this.ac && this.atoms[i].atomSetIndex == atomSetIndex; i++) {
if (this.atoms[i].atomSite == atomSite) this.addVibrationVector (i, vx, vy, vz);
}
}, "~N,~N,~N,~N,~B");
Clazz.defineMethod (c$, "addVibrationVector", 
function (iatom, x, y, z) {
if (!this.allowMultiple) iatom = iatom % this.ac;
return (this.atoms[iatom].vib = JU.V3.new3 (x, y, z));
}, "~N,~N,~N,~N");
Clazz.defineMethod (c$, "setCoordinatesAreFractional", 
function (tf) {
this.coordinatesAreFractional = tf;
this.setCurrentModelInfo ("coordinatesAreFractional", Boolean.$valueOf (tf));
if (tf) this.setGlobalBoolean (0);
}, "~B");
Clazz.defineMethod (c$, "setAnisoBorU", 
function (atom, data, type) {
this.haveAnisou = true;
atom.anisoBorU = data;
data[6] = type;
}, "J.adapter.smarter.Atom,~A,~N");
Clazz.defineMethod (c$, "setU", 
function (atom, i, val) {
var data = atom.anisoBorU;
if (data == null) this.setAnisoBorU (atom, data =  Clazz.newFloatArray (8, 0), 8);
data[i] = val;
}, "J.adapter.smarter.Atom,~N,~N");
Clazz.defineMethod (c$, "getXSymmetry", 
function () {
if (this.xtalSymmetry == null) this.xtalSymmetry = (J.api.Interface.getOption ("adapter.smarter.XtalSymmetry", this.reader.vwr, "file")).set (this.reader);
return this.xtalSymmetry;
});
Clazz.defineMethod (c$, "getSymmetry", 
function () {
return this.getXSymmetry ().getSymmetry ();
});
Clazz.defineMethod (c$, "setSymmetry", 
function (symmetry) {
return (symmetry == null ? null : this.getXSymmetry ().setSymmetry (symmetry));
}, "J.api.SymmetryInterface");
Clazz.defineMethod (c$, "setTensors", 
function () {
if (this.haveAnisou) this.getXSymmetry ().setTensors ();
});
Clazz.defineMethod (c$, "setInfo", 
function (key, value) {
if (value == null) this.atomSetInfo.remove (key);
 else this.atomSetInfo.put (key, value);
}, "~S,~O");
Clazz.defineMethod (c$, "setAtomSetCollectionPartialCharges", 
function (auxKey) {
if (!this.atomSetInfo.containsKey (auxKey)) return false;
var atomData = this.atomSetInfo.get (auxKey);
for (var i = atomData.size (); --i >= 0; ) this.atoms[i].partialCharge = atomData.get (i).floatValue ();

JU.Logger.info ("Setting partial charges type " + auxKey);
return true;
}, "~S");
Clazz.defineMethod (c$, "mapPartialCharge", 
function (atomName, charge) {
this.getAtomFromName (atomName).partialCharge = charge;
}, "~S,~N");
c$.fixPeriodic = Clazz.defineMethod (c$, "fixPeriodic", 
 function (pt, pt0) {
pt.x = J.adapter.smarter.AtomSetCollection.fixPoint (pt.x, pt0.x);
pt.y = J.adapter.smarter.AtomSetCollection.fixPoint (pt.y, pt0.y);
pt.z = J.adapter.smarter.AtomSetCollection.fixPoint (pt.z, pt0.z);
return pt;
}, "JU.P3,JU.P3");
c$.fixPoint = Clazz.defineMethod (c$, "fixPoint", 
 function (x, x0) {
while (x - x0 > 0.9) {
x -= 1;
}
while (x - x0 < -0.9) {
x += 1;
}
return x;
}, "~N,~N");
Clazz.defineMethod (c$, "finalizeTrajectoryAs", 
function (trajectorySteps, vibrationSteps) {
this.trajectorySteps = trajectorySteps;
this.vibrationSteps = vibrationSteps;
this.trajectoryStepCount = trajectorySteps.size ();
this.finalizeTrajectory ();
}, "JU.Lst,JU.Lst");
Clazz.defineMethod (c$, "finalizeTrajectory", 
 function () {
if (this.trajectoryStepCount == 0) return;
var trajectory = this.trajectorySteps.get (0);
var vibrations = (this.vibrationSteps == null ? null : this.vibrationSteps.get (0));
var n = (this.bsAtoms == null ? this.ac : this.bsAtoms.cardinality ());
if (this.vibrationSteps != null && vibrations != null && vibrations.length < n || trajectory.length < n) {
this.errorMessage = "File cannot be loaded as a trajectory";
return;
}var v =  new JU.V3 ();
for (var i = 0, ii = 0; i < this.ac; i++) {
if (this.bsAtoms != null && !this.bsAtoms.get (i)) continue;
if (this.vibrationSteps != null) this.atoms[i].vib = (vibrations == null ? v : vibrations[ii]);
if (trajectory[ii] != null) this.atoms[i].setT (trajectory[ii]);
ii++;
}
this.setInfo ("trajectorySteps", this.trajectorySteps);
if (this.vibrationSteps != null) this.setInfo ("vibrationSteps", this.vibrationSteps);
});
Clazz.defineMethod (c$, "newAtomSet", 
function () {
this.newAtomSetClear (true);
});
Clazz.defineMethod (c$, "newAtomSetClear", 
function (doClearMap) {
if (!this.allowMultiple && this.iSet >= 0) this.reader.discardPreviousAtoms ();
this.bondIndex0 = this.bondCount;
if (this.isTrajectory) this.reader.discardPreviousAtoms ();
this.iSet = this.atomSetCount++;
if (this.atomSetCount > this.atomSetNumbers.length) {
this.atomSetAtomIndexes = JU.AU.doubleLengthI (this.atomSetAtomIndexes);
this.atomSetAtomCounts = JU.AU.doubleLengthI (this.atomSetAtomCounts);
this.atomSetBondCounts = JU.AU.doubleLengthI (this.atomSetBondCounts);
this.atomSetAuxiliaryInfo = JU.AU.doubleLength (this.atomSetAuxiliaryInfo);
}this.atomSetAtomIndexes[this.iSet] = this.ac;
if (this.atomSetCount + this.trajectoryStepCount > this.atomSetNumbers.length) {
this.atomSetNumbers = JU.AU.doubleLengthI (this.atomSetNumbers);
}if (this.isTrajectory) {
this.atomSetNumbers[this.iSet + this.trajectoryStepCount] = this.atomSetCount + this.trajectoryStepCount;
} else {
this.atomSetNumbers[this.iSet] = this.atomSetCount;
}if (doClearMap) this.atomSymbolicMap.clear ();
this.setCurrentModelInfo ("title", this.collectionName);
}, "~B");
Clazz.defineMethod (c$, "getAtomSetAtomIndex", 
function (i) {
return this.atomSetAtomIndexes[i];
}, "~N");
Clazz.defineMethod (c$, "getAtomSetAtomCount", 
function (i) {
return this.atomSetAtomCounts[i];
}, "~N");
Clazz.defineMethod (c$, "getAtomSetBondCount", 
function (i) {
return this.atomSetBondCounts[i];
}, "~N");
Clazz.defineMethod (c$, "setAtomSetName", 
function (atomSetName) {
if (atomSetName == null) return;
if (this.isTrajectory) {
this.setTrajectoryName (atomSetName);
return;
}var name0 = (this.iSet < 0 ? null : this.getAtomSetName (this.iSet));
this.setModelInfoForSet ("name", atomSetName, this.iSet);
if (this.reader != null && atomSetName.length > 0 && !atomSetName.equals (name0)) this.reader.appendLoadNote (atomSetName);
if (!this.allowMultiple) this.setCollectionName (atomSetName);
}, "~S");
Clazz.defineMethod (c$, "setTrajectoryName", 
 function (name) {
if (this.trajectoryStepCount == 0) return;
if (this.trajectoryNames == null) {
this.trajectoryNames =  new JU.Lst ();
}for (var i = this.trajectoryNames.size (); i < this.trajectoryStepCount; i++) this.trajectoryNames.addLast (null);

this.trajectoryNames.set (this.trajectoryStepCount - 1, name);
}, "~S");
Clazz.defineMethod (c$, "setCurrentAtomSetNumber", 
function (atomSetNumber) {
this.setAtomSetNumber (this.iSet + (this.isTrajectory ? this.trajectoryStepCount : 0), atomSetNumber);
}, "~N");
Clazz.defineMethod (c$, "setAtomSetNumber", 
function (index, atomSetNumber) {
this.atomSetNumbers[index] = atomSetNumber;
}, "~N,~N");
Clazz.defineMethod (c$, "setAtomSetModelProperty", 
function (key, value) {
this.setAtomSetModelPropertyForSet (key, value, this.iSet);
}, "~S,~S");
Clazz.defineMethod (c$, "setAtomSetModelPropertyForSet", 
function (key, value, atomSetIndex) {
var p = this.getAtomSetAuxiliaryInfoValue (atomSetIndex, "modelProperties");
if (p == null) this.setModelInfoForSet ("modelProperties", p =  new java.util.Properties (), atomSetIndex);
p.put (key, value);
if (key.startsWith (".")) p.put (key.substring (1), value);
}, "~S,~S,~N");
Clazz.defineMethod (c$, "setAtomProperties", 
function (key, data, atomSetIndex, isGroup) {
if (Clazz.instanceOf (data, String) && !(data).endsWith ("\n")) data = data + "\n";
if (atomSetIndex < 0) atomSetIndex = this.iSet;
var p = this.getAtomSetAuxiliaryInfoValue (atomSetIndex, "atomProperties");
if (p == null) this.setModelInfoForSet ("atomProperties", p =  new java.util.Hashtable (), atomSetIndex);
p.put (key, data);
}, "~S,~O,~N,~B");
Clazz.defineMethod (c$, "setAtomSetPartialCharges", 
function (auxKey) {
if (!this.atomSetAuxiliaryInfo[this.iSet].containsKey (auxKey)) {
return false;
}var atomData = this.getAtomSetAuxiliaryInfoValue (this.iSet, auxKey);
for (var i = atomData.size (); --i >= 0; ) {
this.atoms[i].partialCharge = atomData.get (i).floatValue ();
}
return true;
}, "~S");
Clazz.defineMethod (c$, "getAtomSetAuxiliaryInfoValue", 
function (index, key) {
return this.atomSetAuxiliaryInfo[index >= 0 ? index : this.iSet].get (key);
}, "~N,~S");
Clazz.defineMethod (c$, "setCurrentModelInfo", 
function (key, value) {
this.setModelInfoForSet (key, value, this.iSet);
}, "~S,~O");
Clazz.defineMethod (c$, "setModelInfoForSet", 
function (key, value, atomSetIndex) {
if (atomSetIndex < 0) return;
if (this.atomSetAuxiliaryInfo[atomSetIndex] == null) this.atomSetAuxiliaryInfo[atomSetIndex] =  new java.util.Hashtable ();
if (value == null) this.atomSetAuxiliaryInfo[atomSetIndex].remove (key);
 else this.atomSetAuxiliaryInfo[atomSetIndex].put (key, value);
}, "~S,~O,~N");
Clazz.defineMethod (c$, "getAtomSetNumber", 
function (atomSetIndex) {
return this.atomSetNumbers[atomSetIndex >= this.atomSetCount ? 0 : atomSetIndex];
}, "~N");
Clazz.defineMethod (c$, "getAtomSetName", 
function (atomSetIndex) {
if (this.trajectoryNames != null && atomSetIndex < this.trajectoryNames.size ()) return this.trajectoryNames.get (atomSetIndex);
if (atomSetIndex >= this.atomSetCount) atomSetIndex = this.atomSetCount - 1;
return this.getAtomSetAuxiliaryInfoValue (atomSetIndex, "name");
}, "~N");
Clazz.defineMethod (c$, "getAtomSetAuxiliaryInfo", 
function (atomSetIndex) {
var i = (atomSetIndex >= this.atomSetCount ? this.atomSetCount - 1 : atomSetIndex);
return (i < 0 ? null : this.atomSetAuxiliaryInfo[i]);
}, "~N");
Clazz.defineMethod (c$, "setAtomSetEnergy", 
function (energyString, value) {
if (this.iSet < 0) return;
JU.Logger.info ("Energy for model " + (this.iSet + 1) + " = " + energyString);
this.setCurrentModelInfo ("EnergyString", energyString);
this.setCurrentModelInfo ("Energy", Float.$valueOf (value));
this.setAtomSetModelProperty ("Energy", "" + value);
}, "~S,~N");
Clazz.defineMethod (c$, "setAtomSetFrequency", 
function (pathKey, label, freq, units) {
this.setAtomSetModelProperty ("FreqValue", freq);
freq += " " + (units == null ? "cm^-1" : units);
var name = (label == null ? "" : label + " ") + freq;
this.setAtomSetName (name);
this.setAtomSetModelProperty ("Frequency", freq);
if (label != null) this.setAtomSetModelProperty ("FrequencyLabel", label);
this.setAtomSetModelProperty (".PATH", (pathKey == null ? "" : pathKey + J.adapter.smarter.SmarterJmolAdapter.PATH_SEPARATOR + "Frequencies") + "Frequencies");
return name;
}, "~S,~S,~S,~S");
Clazz.defineMethod (c$, "getBondList", 
function () {
var info =  new Array (this.bondCount);
for (var i = 0; i < this.bondCount; i++) {
info[i] =  Clazz.newArray (-1, [this.atoms[this.bonds[i].atomIndex1].atomName, this.atoms[this.bonds[i].atomIndex2].atomName, "" + this.bonds[i].order]);
}
return info;
});
Clazz.defineMethod (c$, "centralize", 
function () {
var pt =  new JU.P3 ();
for (var i = 0; i < this.atomSetCount; i++) {
var n = this.atomSetAtomCounts[i];
var atom0 = this.atomSetAtomIndexes[i];
pt.set (0, 0, 0);
for (var j = atom0 + n; --j >= atom0; ) pt.add (this.atoms[j]);

pt.scale (1 / n);
for (var j = atom0 + n; --j >= atom0; ) this.atoms[j].sub (pt);

}
});
Clazz.defineMethod (c$, "mergeTrajectories", 
function (a) {
if (!this.isTrajectory || !a.isTrajectory || this.vibrationSteps != null) return;
for (var i = 0; i < a.trajectoryStepCount; i++) this.trajectorySteps.add (this.trajectoryStepCount++, a.trajectorySteps.get (i));

this.setInfo ("trajectorySteps", this.trajectorySteps);
}, "J.adapter.smarter.AtomSetCollection");
Clazz.defineStatics (c$,
"globalBooleans",  Clazz.newArray (-1, ["someModelsHaveFractionalCoordinates", "someModelsHaveSymmetry", "someModelsHaveUnitcells", "someModelsHaveCONECT", "isPDB", "someModelsHaveDomains", "someModelsHaveValidations"]),
"GLOBAL_FRACTCOORD", 0,
"GLOBAL_SYMMETRY", 1,
"GLOBAL_UNITCELLS", 2,
"GLOBAL_CONECT", 3,
"GLOBAL_ISPDB", 4,
"GLOBAL_DOMAINS", 5,
"GLOBAL_VALIDATIONS", 6);
});
