Clazz.declarePackage("J.shapespecial");
Clazz.load(["J.shape.Shape", "JU.P3"], "J.shapespecial.Dipoles", ["java.util.Hashtable", "JU.AU", "$.Lst", "$.PT", "$.SB", "$.V3", "JS.T", "J.shapespecial.Dipole", "JU.C", "$.Logger"], function(){
var c$ = Clazz.decorateAsClass(function(){
this.dipoleCount = 0;
this.dipoles = null;
this.currentDipole = null;
this.tempDipole = null;
this.startCoord = null;
this.endCoord = null;
this.dipoleValue = 0;
this.isUserValue = false;
this.isBond = false;
this.iHaveTwoEnds = false;
this.atomIndex1 = 0;
this.atomIndex2 = 0;
this.colix = 0;
this.calculatedDipole = null;
this.wildID = null;
this.mad = 0;
Clazz.instantialize(this, arguments);}, J.shapespecial, "Dipoles", J.shape.Shape);
Clazz.prepareFields (c$, function(){
this.dipoles =  new Array(4);
this.startCoord =  new JU.P3();
this.endCoord =  new JU.P3();
});
Clazz.overrideMethod(c$, "initShape", 
function(){
});
Clazz.overrideMethod(c$, "setProperty", 
function(propertyName, value, bs){
if ("init" === propertyName) {
this.tempDipole =  new J.shapespecial.Dipole();
this.tempDipole.dipoleValue = 1;
this.tempDipole.mad = 10;
this.atomIndex1 = -1;
this.tempDipole.modelIndex = -1;
this.dipoleValue = 0;
this.calculatedDipole = null;
this.mad = -1;
this.isUserValue = this.isBond = this.iHaveTwoEnds = false;
return;
}if ("calculate" === propertyName) {
try {
this.calculatedDipole = this.vwr.calculateMolecularDipole(value);
} catch (e) {
if (Clazz.exceptionOf(e, Exception)){
} else {
throw e;
}
}
JU.Logger.info("calculated molecular dipole = " + this.calculatedDipole + " " + (this.calculatedDipole == null ? "" : "" + this.calculatedDipole.length()));
return;
}if ("thisID" === propertyName) {
this.wildID = null;
var thisID = value;
if (thisID == null || JU.PT.isWild(thisID)) {
this.currentDipole = null;
if (thisID != null) this.wildID = thisID.toUpperCase();
return;
}this.currentDipole = this.findDipole(thisID);
if (this.currentDipole == null) this.currentDipole = this.allocDipole(thisID, "");
this.tempDipole = this.currentDipole;
if (thisID.equals("molecular")) this.getMolecular(null);
return;
}if ("bonds" === propertyName) {
this.isBond = true;
this.currentDipole = null;
for (var i = this.dipoleCount; --i >= 0; ) if (this.isBondDipole(i)) return;

this.getBondDipoles();
return;
}if ("all" === propertyName) {
this.tempDipole.lstDipoles =  new JU.Lst();
return;
}if ("on" === propertyName) {
this.setPropertyTok(1073742335, this.isBond, 0, 0);
return;
}if ("off" === propertyName) {
this.setPropertyTok(1073742334, this.isBond, 0, 0);
return;
}if ("delete" === propertyName) {
if (this.wildID == null && this.currentDipole == null) {
this.clear(false);
return;
}this.setPropertyTok(12291, this.isBond, 0, 0);
return;
}if ("width" === propertyName) {
this.mad = this.tempDipole.mad = Clazz.floatToShort((value).floatValue() * 1000);
if (this.currentDipole == null) this.setPropertyTok(659488, this.isBond, this.mad, 0);
return;
}if ("offset" === propertyName) {
var offset = this.tempDipole.offsetAngstroms = (value).floatValue();
if (this.currentDipole == null) this.setPropertyTok(1611272194, this.isBond, 0, offset);
return;
}if ("offsetPt" === propertyName) {
this.tempDipole.offsetPt = value;
if (this.currentDipole != null) {
this.currentDipole.setOffsetPt(this.tempDipole.offsetPt);
}return;
}if ("offsetPercent" === propertyName) {
var offsetPercent = this.tempDipole.offsetPercent = (value).intValue();
if (this.tempDipole.dipoleValue != 0) this.tempDipole.offsetAngstroms = offsetPercent / 100 * this.tempDipole.dipoleValue;
if (this.currentDipole == null) this.setPropertyTok(268441090, this.isBond, 0, offsetPercent / 100);
return;
}if ("offsetSide" === propertyName) {
var offsetSide = (value).floatValue();
this.setPropertyTok(2097178, this.isBond, 0, offsetSide);
return;
}if ("cross" === propertyName) {
this.setPropertyTok(1275069442, this.isBond, ((value).booleanValue() ? 1 : 0), 0);
return;
}if ("color" === propertyName) {
this.colix = JU.C.getColixO(value);
if (this.isBond) {
this.setColixDipole(this.colix, 1023, bs);
} else if (value != null) {
this.setPropertyTok(1765808134, false, 0, 0);
}return;
}if ("translucency" === propertyName) {
this.setPropertyTok(1111490588, this.isBond, (value.equals("translucent") ? 1 : 0), 0);
return;
}if ("clear" === propertyName) {
this.currentDipole = null;
this.clear(false);
}if ("clearBonds" === propertyName) {
this.clear(true);
}if ("startSet" === propertyName) {
var bsAtoms = value;
this.endCoord = null;
this.startCoord = this.ms.getAtomSetCenter(bsAtoms);
this.tempDipole.set2Value(this.startCoord, JU.P3.new3(0, 0, 0), this.dipoleValue);
if (bsAtoms.cardinality() == 1) this.atomIndex1 = bsAtoms.nextSetBit(0);
return;
}if ("atomBitset" === propertyName) {
var atomset = value;
switch (atomset.cardinality()) {
case 0:
return;
case 1:
break;
case 2:
this.atomIndex1 = atomset.nextSetBit(0);
this.startCoord = this.ms.at[this.atomIndex1];
atomset.clear(this.atomIndex1);
break;
default:
this.getMolecular(atomset);
return;
}
propertyName = "endSet";
}if ("endSet" === propertyName) {
this.iHaveTwoEnds = true;
var atomset = value;
if (this.atomIndex1 >= 0 && atomset.cardinality() == 1) {
this.atomIndex2 = atomset.nextSetBit(0);
this.tempDipole.set2AtomValue(this.ms.at[this.atomIndex1], this.ms.at[this.atomIndex2], 1);
this.currentDipole = this.findDipoleFor(this.tempDipole.thisID, this.tempDipole.dipoleInfo);
this.tempDipole.thisID = this.currentDipole.thisID;
if (this.isSameAtoms(this.currentDipole, this.tempDipole.dipoleInfo)) {
this.tempDipole = this.currentDipole;
if (this.dipoleValue > 0) this.tempDipole.dipoleValue = this.dipoleValue;
if (this.mad > 0) this.tempDipole.mad = this.mad;
}} else {
this.tempDipole.set2Value(this.startCoord, this.ms.getAtomSetCenter(atomset), this.dipoleValue);
}return;
}if ("startCoord" === propertyName) {
this.startCoord.setT(value);
this.tempDipole.set2Value(this.startCoord, JU.P3.new3(0, 0, 0), this.dipoleValue);
return;
}if ("endCoord" === propertyName) {
this.iHaveTwoEnds = true;
this.endCoord.setT(value);
this.tempDipole.set2Value(this.startCoord, this.endCoord, this.dipoleValue);
this.dumpDipoles("endCoord");
return;
}if ("value" === propertyName) {
this.dipoleValue = (value).floatValue();
this.isUserValue = true;
this.tempDipole.setValue(this.dipoleValue);
if (this.tempDipole.offsetPercent != 0) this.tempDipole.offsetAngstroms = this.tempDipole.offsetPercent / 100 * this.tempDipole.dipoleValue;
return;
}if ("set" === propertyName) {
if (this.isBond || !this.iHaveTwoEnds && this.tempDipole.bsMolecule == null) return;
this.setDipole();
this.setModelIndex();
return;
}if (propertyName === "deleteModelAtoms") {
var modelIndex = ((value)[2])[0];
for (var i = this.dipoleCount; --i >= 0; ) if (this.dipoles[i].modelIndex > modelIndex) {
this.dipoles[i].modelIndex--;
} else if (this.dipoles[i].modelIndex == modelIndex) {
if (this.dipoles[i] === this.currentDipole) this.currentDipole = null;
this.dipoles = JU.AU.deleteElements(this.dipoles, i, 1);
this.dipoleCount--;
}
this.currentDipole = null;
return;
}}, "~S,~O,JU.BS");
Clazz.defineMethod(c$, "getMolecular", 
function(bsMolecule){
var v = (bsMolecule == null ? this.calculatedDipole : null);
if (v == null && bsMolecule == null) {
v = this.vwr.getModelDipole();
JU.Logger.info("file molecular dipole = " + v + " " + (v != null ? "" + v.length() : ""));
}if (v == null) try {
this.calculatedDipole = v = this.vwr.calculateMolecularDipole(bsMolecule);
} catch (e) {
if (Clazz.exceptionOf(e, Exception)){
} else {
throw e;
}
}
if (v == null) {
JU.Logger.warn("No molecular dipole found for this model; setting to {0 0 0}");
v =  new JU.V3();
}this.tempDipole.bsMolecule = bsMolecule;
this.tempDipole.setPtVector(JU.P3.new3(0, 0, 0), JU.V3.new3(-v.x, -v.y, -v.z));
if (this.tempDipole.lstDipoles != null) {
this.getAllMolecularDipoles(bsMolecule);
}this.tempDipole.type = 4;
if (this.currentDipole == null || this.currentDipole.thisID == null || bsMolecule == null) this.tempDipole.thisID = "molecular";
this.setDipole();
}, "JU.BS");
Clazz.defineMethod(c$, "getAllMolecularDipoles", 
function(bsAtoms){
var mols = this.ms.getMolecules();
for (var i = mols.length; --i >= 0; ) {
var m = mols[i];
if (m.atomList.intersects(bsAtoms)) {
var v = null;
try {
v = this.vwr.calculateMolecularDipole(m.atomList);
} catch (e) {
if (Clazz.exceptionOf(e, Exception)){
} else {
throw e;
}
}
if (v == null) continue;
var center = this.ms.getAtomSetCenter(m.atomList);
this.tempDipole.lstDipoles.addLast( Clazz.newArray(-1, [v, center, m.atomList]));
}}
}, "JU.BS");
Clazz.defineMethod(c$, "setPropertyTok", 
function(tok, bondOnly, iValue, fValue){
if (this.currentDipole != null) this.setPropertyFor(tok, this.currentDipole, iValue, fValue);
 else {
for (var i = this.dipoleCount; --i >= 0; ) if (!bondOnly || this.isBondDipole(i)) if (this.wildID == null || JU.PT.isMatch(this.dipoles[i].thisID.toUpperCase(), this.wildID, true, true)) this.setPropertyFor(tok, this.dipoles[i], iValue, fValue);

}}, "~N,~B,~N,~N");
Clazz.defineMethod(c$, "setPropertyFor", 
function(tok, dipole, iValue, fValue){
switch (tok) {
case 1073742335:
dipole.visible = true;
return;
case 1073742334:
dipole.visible = false;
return;
case 12291:
this.deleteDipole(dipole);
return;
case 659488:
dipole.mad = this.tempDipole.mad = iValue;
return;
case 1611272194:
dipole.offsetAngstroms = fValue;
return;
case 268441090:
dipole.offsetAngstroms = fValue * dipole.dipoleValue;
return;
case 2097178:
dipole.offsetSide = fValue;
return;
case 1275069442:
dipole.noCross = (iValue == 0);
return;
case 1765808134:
dipole.colix = this.colix;
return;
case 1111490588:
dipole.setTranslucent(iValue == 1, this.translucentLevel);
return;
}
JU.Logger.error("Unkown dipole property! " + JS.T.nameOf(tok));
}, "~N,J.shapespecial.Dipole,~N,~N");
Clazz.overrideMethod(c$, "getPropertyData", 
function(property, data){
if (property === "getNames") {
}if (property === "checkID") {
var key = (data[0]).toUpperCase();
var isWild = JU.PT.isWild(key);
for (var i = this.dipoleCount; --i >= 0; ) {
var id = this.dipoles[i].thisID;
if (id.equalsIgnoreCase(key) || isWild && JU.PT.isMatch(id.toUpperCase(), key, true, true)) {
data[1] = id;
return true;
}}
return false;
}return this.getPropShape(property, data);
}, "~S,~A");
Clazz.overrideMethod(c$, "getProperty", 
function(property, index){
if (property.equals("list")) {
return this.getShapeState();
}return null;
}, "~S,~N");
Clazz.defineMethod(c$, "getBondDipoles", 
function(){
var partialCharges = this.ms.getPartialCharges();
if (partialCharges == null) return;
this.clear(true);
var bonds = this.ms.bo;
for (var i = this.ms.bondCount; --i >= 0; ) {
var bond = bonds[i];
if (!bond.isCovalent()) continue;
var c1 = partialCharges[bond.atom1.i];
var c2 = partialCharges[bond.atom2.i];
if (c1 != c2) this.setDipoleAtoms(bond.atom1, bond.atom2, c1, c2);
}
});
Clazz.defineMethod(c$, "isBondDipole", 
function(i){
if (i >= this.dipoles.length || this.dipoles[i] == null) return false;
return (this.dipoles[i].isBondType());
}, "~N");
Clazz.defineMethod(c$, "setColixDipole", 
function(colix, bondTypeMask, bs){
if (colix == 2) return;
var iter = this.ms.getBondIteratorForType(bondTypeMask, bs);
while (iter.hasNext()) {
var d = this.findBondDipole(iter.next());
if (d != null) d.colix = colix;
}
}, "~N,~N,JU.BS");
Clazz.defineMethod(c$, "setDipole", 
function(){
if (this.currentDipole == null) this.currentDipole = this.allocDipole("", "");
this.currentDipole.set(this.tempDipole);
this.currentDipole.isUserValue = this.isUserValue;
this.currentDipole.modelIndex = this.vwr.am.cmi;
});
Clazz.defineMethod(c$, "setDipoleAtoms", 
function(atom1, atom2, c1, c2){
var dipole = this.findAtomDipole(atom1, atom2, true);
var value = (c1 - c2) / 2 * atom1.distance(atom2) / 0.208194;
if (value < 0) {
dipole.set2AtomValue(atom2, atom1, -value);
} else {
dipole.set2AtomValue(atom1, atom2, value);
}dipole.type = 3;
dipole.modelIndex = atom1.mi;
}, "JM.Atom,JM.Atom,~N,~N");
Clazz.defineMethod(c$, "getDipoleIndexFor", 
function(dipoleInfo, thisID){
if (dipoleInfo != null && dipoleInfo.length > 0) for (var i = this.dipoleCount; --i >= 0; ) if (this.isSameAtoms(this.dipoles[i], dipoleInfo)) return i;

return this.getIndexFromName(thisID);
}, "~S,~S");
Clazz.defineMethod(c$, "isSameAtoms", 
function(dipole, dipoleInfo){
return (dipole != null && dipole.isBondType() && (dipole.dipoleInfo + dipole.dipoleInfo).indexOf(dipoleInfo) >= 0);
}, "J.shapespecial.Dipole,~S");
Clazz.defineMethod(c$, "getDipoleIndex", 
function(atomIndex1, atomIndex2){
for (var i = this.dipoleCount; --i >= 0; ) {
if (this.dipoles[i] != null && this.dipoles[i].atoms[0] != null && this.dipoles[i].atoms[1] != null && (this.dipoles[i].atoms[0].i == atomIndex1 && this.dipoles[i].atoms[1].i == atomIndex2 || this.dipoles[i].atoms[1].i == atomIndex1 && this.dipoles[i].atoms[0].i == atomIndex2)) return i;
}
return -1;
}, "~N,~N");
Clazz.defineMethod(c$, "deleteDipole", 
function(dipole){
if (dipole == null) return;
if (this.currentDipole === dipole) this.currentDipole = null;
var i;
for (i = this.dipoleCount; this.dipoles[--i] !== dipole; ) {
}
if (i < 0) return;
for (var j = i + 1; j < this.dipoleCount; ++j) this.dipoles[j - 1] = this.dipoles[j];

this.dipoles[--this.dipoleCount] = null;
}, "J.shapespecial.Dipole");
Clazz.defineMethod(c$, "findDipole", 
function(thisID){
var dipoleIndex = this.getIndexFromName(thisID);
if (dipoleIndex >= 0) {
return this.dipoles[dipoleIndex];
}return null;
}, "~S");
Clazz.defineMethod(c$, "findAtomDipole", 
function(atom1, atom2, doAllocate){
var dipoleIndex = this.getDipoleIndex(atom1.i, atom2.i);
if (dipoleIndex >= 0) {
return this.dipoles[dipoleIndex];
}return (doAllocate ? this.allocDipole("", "") : null);
}, "JM.Atom,JM.Atom,~B");
Clazz.defineMethod(c$, "findBondDipole", 
function(bond){
var d = this.findAtomDipole(bond.atom1, bond.atom2, false);
return (d == null || d.atoms[0] == null ? null : d);
}, "JM.Bond");
Clazz.defineMethod(c$, "findDipoleFor", 
function(thisID, dipoleInfo){
var dipoleIndex = this.getDipoleIndexFor(dipoleInfo, thisID);
if (dipoleIndex >= 0) {
if (thisID.length > 0) this.dipoles[dipoleIndex].thisID = thisID;
return this.dipoles[dipoleIndex];
}return this.allocDipole(thisID, dipoleInfo);
}, "~S,~S");
Clazz.defineMethod(c$, "allocDipole", 
function(thisID, dipoleInfo){
this.dipoles = JU.AU.ensureLength(this.dipoles, this.dipoleCount + 1);
if (thisID == null || thisID.length == 0) thisID = "dipole" + (this.dipoleCount + 1);
var d = this.dipoles[this.dipoleCount++] =  new J.shapespecial.Dipole().init(this.vwr.am.cmi, thisID, dipoleInfo, this.colix, 10, true);
return d;
}, "~S,~S");
Clazz.defineMethod(c$, "dumpDipoles", 
function(msg){
for (var i = this.dipoleCount; --i >= 0; ) {
var dipole = this.dipoles[i];
JU.Logger.info("\n\n" + msg + " dump dipole " + i + " " + dipole + " " + dipole.thisID + " " + dipole.dipoleInfo + " " + dipole.visibilityFlags + " mad=" + dipole.mad + " vis=" + dipole.visible + "\n orig" + dipole.origin + " " + " vect" + dipole.vector + " val=" + dipole.dipoleValue);
}
if (this.currentDipole != null) JU.Logger.info(" current = " + this.currentDipole + this.currentDipole.origin);
if (this.tempDipole != null) JU.Logger.info(" temp = " + this.tempDipole + " " + this.tempDipole.origin);
}, "~S");
Clazz.defineMethod(c$, "clear", 
function(clearBondDipolesOnly){
if (clearBondDipolesOnly) {
for (var i = this.dipoleCount; --i >= 0; ) if (this.isBondDipole(i)) this.deleteDipole(this.dipoles[i]);

return;
}for (var i = this.dipoleCount; --i >= 0; ) if (!this.isBond || this.isBondDipole(i)) this.deleteDipole(this.dipoles[i]);

}, "~B");
Clazz.overrideMethod(c$, "getIndexFromName", 
function(thisID){
if (thisID == null) return -1;
for (var i = this.dipoleCount; --i >= 0; ) {
if (this.dipoles[i] != null && thisID.equals(this.dipoles[i].thisID)) return i;
}
return -1;
}, "~S");
Clazz.overrideMethod(c$, "getShapeDetail", 
function(){
var V =  new JU.Lst();
var atomInfo;
var ptTemp =  new JU.P3();
for (var i = 0; i < this.dipoleCount; i++) {
var info =  new java.util.Hashtable();
var dipole = this.dipoles[i];
info.put("ID", dipole.thisID);
info.put("vector", dipole.vector);
info.put("origin", dipole.origin);
if (dipole.bsMolecule != null) {
info.put("bsMolecule", dipole.bsMolecule);
} else if (dipole.atoms[0] != null) {
atomInfo =  new java.util.Hashtable();
this.ms.getAtomIdentityInfo(dipole.atoms[0].i, atomInfo, ptTemp);
var atoms =  new JU.Lst();
atoms.addLast(atomInfo);
atomInfo =  new java.util.Hashtable();
this.ms.getAtomIdentityInfo(dipole.atoms[1].i, atomInfo, ptTemp);
atoms.addLast(atomInfo);
info.put("atoms", atoms);
info.put("magnitude", Float.$valueOf(dipole.vector.length()));
}V.addLast(info);
}
return V;
});
Clazz.defineMethod(c$, "setModelIndex", 
function(){
if (this.currentDipole == null) return;
this.currentDipole.visible = true;
this.currentDipole.modelIndex = this.vwr.am.cmi;
});
Clazz.overrideMethod(c$, "setModelVisibilityFlags", 
function(bsModels){
for (var i = this.dipoleCount; --i >= 0; ) {
var dipole = this.dipoles[i];
dipole.visibilityFlags = ((dipole.modelIndex < 0 || bsModels.get(dipole.modelIndex)) && dipole.mad != 0 && dipole.visible && dipole.origin != null && dipole.vector != null && dipole.vector.length() != 0 && dipole.dipoleValue != 0 ? this.vf : 0);
}
}, "JU.BS");
Clazz.overrideMethod(c$, "getShapeState", 
function(){
if (this.dipoleCount == 0) return "";
var s =  new JU.SB();
var thisModel = -1;
var modelCount = this.ms.mc;
for (var i = 0; i < this.dipoleCount; i++) {
var dipole = this.dipoles[i];
if (dipole.isValid) {
if (modelCount > 1 && dipole.modelIndex != thisModel) J.shape.Shape.appendCmd(s, "frame " + this.vwr.getModelNumberDotted(thisModel = dipole.modelIndex));
s.append(dipole.getShapeState());
J.shape.Shape.appendCmd(s, J.shape.Shape.getColorCommandUnk("dipole", dipole.colix, this.translucentAllowed));
}}
return s.toString();
});
});
;//5.0.1-v7 Mon May 19 12:57:35 CDT 2025
