Clazz.declarePackage("J.adapter.readers.xml");
Clazz.load(["J.adapter.readers.xml.XmlCmlReader"], "J.adapter.readers.xml.XmlMOReader", ["java.util.Hashtable", "JU.AU", "$.Lst", "$.PT", "J.adapter.readers.quantum.BasisFunctionReader", "J.adapter.smarter.Resolver", "J.quantum.QS", "JU.Logger"], function(){
var c$ = Clazz.decorateAsClass(function(){
this.moReader = null;
this.skipMOs = false;
this.htSlaterIDs = null;
this.basisData = null;
this.basisId = null;
this.isSpherical = false;
this.minL = 0;
this.maxL = 0;
this.basisIds = null;
this.basisAtoms = null;
this.orbOcc = 0;
this.orbEnergy = 0;
this.gaussianCount = 0;
this.slaterCount = 0;
this.coefCount = 0;
this.groupCount = 0;
this.lstGaussians = null;
this.moCount = 0;
this.calcType = null;
this.iModelMO = 0;
this.dclist = null;
this.dslist = null;
this.fclist = null;
this.fslist = null;
this.iHaveCoefMaps = false;
this.maxContraction = 0;
Clazz.instantialize(this, arguments);}, J.adapter.readers.xml, "XmlMOReader", J.adapter.readers.xml.XmlCmlReader);
Clazz.overrideMethod(c$, "processXml", 
function(parent, saxReader){
this.htModelAtomMap =  new java.util.Hashtable();
this.processXml2(parent, saxReader);
}, "J.adapter.readers.xml.XmlReader,~O");
Clazz.defineMethod(c$, "processStartMO", 
function(localName){
if (!this.parent.doReadMolecularOrbitals) return false;
if (localName.equals("molecule")) {
var method = this.atts.get("method");
if (method != null) this.calcType = method + "(" + this.atts.get("basis") + ")";
return true;
}if (localName.equals("basisset")) {
this.iModelMO = this.asc.iSet;
this.lstGaussians =  new JU.Lst();
this.htSlaterIDs =  new java.util.Hashtable();
this.coefCount = this.groupCount = this.gaussianCount = this.slaterCount = 0;
if (this.moReader == null && !this.skipMOs) {
var rdr = J.adapter.smarter.Resolver.getReader("MO", this.parent.htParams);
if (((typeof(rdr)=='string'))) {
this.skipMOs = true;
} else {
this.moReader = rdr;
this.moReader.asc = this.asc;
if (this.iHaveCoefMaps) {
var m = this.moReader.getDfCoefMaps();
if (this.dclist != null) J.quantum.QS.createDFMap(m[4], this.dclist, "DXX   DYY   DZZ   DXY   DXZ   DYZ", 2);
if (this.dslist != null) J.quantum.QS.createDFMap(m[3], this.dslist, "d0    d1+   d1-   d2+   d2-", 2);
if (this.fclist != null) J.quantum.QS.createDFMap(m[6], this.fclist, "XXX   YYY   ZZZ   XYY   XXY   XXZ   XZZ   YZZ   YYZ   XYZ", 2);
if (this.fslist != null) J.quantum.QS.createDFMap(m[5], this.fslist, "f0    f1+   f1-   f2+   f2-   f3+   f3-", 2);
}}}if (this.moReader != null) this.moReader.calculationType = this.calcType;
return true;
}if (this.moReader != null) {
if (localName.equals("basisgroup")) {
this.groupCount++;
this.basisId = this.atts.get("id");
this.isSpherical = "spherical".equalsIgnoreCase(this.atts.get("angular"));
this.minL = JU.PT.parseInt(this.atts.get("minl"));
this.maxL = JU.PT.parseInt(this.atts.get("maxl"));
var nContractions = JU.PT.parseInt(this.atts.get("contractions"));
var n = nContractions * (this.isSpherical ? this.minL * 2 + 1 : Clazz.doubleToInt(this.minL * (this.minL + 3) / 2) + 1);
this.htModelAtomMap.put(this.basisId + "_count", Integer.$valueOf(n));
return true;
}if (localName.equals("basisexponents") || localName.equals("basiscontraction")) {
this.setKeepChars(true);
return true;
}if (localName.equals("orbital") && this.gaussianCount > 0) {
this.orbOcc = JU.PT.parseFloat(this.atts.get("occupation"));
this.orbEnergy = JU.PT.parseFloat(this.atts.get("energy"));
this.setKeepChars(true);
return true;
}}return false;
}, "~S");
Clazz.defineMethod(c$, "processEndMO", 
function(localName){
if (this.moReader != null) {
if (localName.equals("basisexponents")) {
this.basisData =  new JU.Lst();
this.basisData.addLast(JU.PT.parseFloatArray(this.chars.toString()));
this.setKeepChars(false);
return true;
}if (localName.equals("basiscontraction")) {
var data = JU.PT.parseFloatArray(this.chars.toString());
this.basisData.addLast(data);
if (this.basisData.size() > this.maxContraction) this.maxContraction = this.basisData.size();
this.setKeepChars(false);
return true;
}if (localName.equals("basisgroup")) {
var otype;
switch (this.minL) {
case 0:
otype = (this.maxL == 1 ? "L" : "S");
break;
case 1:
otype = "P";
break;
default:
otype = (this.minL <= 7 ? "SPDFGHI".substring(this.minL, this.minL + 1) : "?");
if (this.isSpherical) otype = (2 * (this.minL) + 1) + otype;
}
this.lstGaussians.addLast(this.basisData);
var nPrimitives = this.basisData.get(0).length;
for (var i = 1, n = this.basisData.size(); i < n; i++) {
this.htSlaterIDs.put(this.basisId + "_" + i,  Clazz.newIntArray(-1, [-1, J.adapter.readers.quantum.BasisFunctionReader.getQuantumShellTagID(otype), this.gaussianCount + 1, nPrimitives]));
this.gaussianCount += nPrimitives;
}
return true;
}if (localName.equals("basisset")) {
this.buildSlaters();
return true;
}if (localName.equals("orbital")) {
if (this.gaussianCount == 0) return true;
var coef = JU.PT.parseFloatArray(this.chars.toString());
if (this.moCount == 0) {
if (coef.length != this.coefCount) {
JU.Logger.error("Number of orbital coefficients (" + coef.length + ") does not agree with expected number (" + this.coefCount + ")");
this.moReader = null;
return this.skipMOs = true;
}JU.Logger.info(this.coefCount + " coefficients found");
}this.moReader.addCoef( new java.util.Hashtable(), coef, null, this.orbEnergy, this.orbOcc, this.moCount++);
this.setKeepChars(false);
return true;
}if (localName.equals("orbitals")) {
this.moReader.setMOData(true);
JU.Logger.info("XmlMOReader created\n " + this.gaussianCount + " gaussians\n " + this.slaterCount + " slaters\n " + this.groupCount + " groups\n " + this.coefCount + " orbital coefficients\n " + this.moCount + " orbitals");
return true;
}if (this.state == 19) {
if (localName.equals("bases")) {
this.basisIds = this.getXlink(this.atts.get("href"), "basisGroup", false);
} else if (localName.equals("atoms")) {
this.basisAtoms = this.getXlink(this.atts.get("href"), "atom", true);
} else if (localName.equals("association")) {
this.state = 6;
for (var i = this.basisAtoms.length; --i >= 0; ) {
var a = this.htModelAtomMap.get(this.basisAtoms[i]);
if (a == null) {
JU.Logger.error("XmlMOReader atom not found; orbitals skipped: " + a);
this.moReader = null;
return this.skipMOs = true;
}this.htModelAtomMap.put(this.basisAtoms[i] + "_basis", this.basisIds);
}
this.slaterCount += this.basisIds.length * this.basisAtoms.length;
}return true;
}}return false;
}, "~S");
Clazz.defineMethod(c$, "buildSlaters", 
function(){
var gaussians = JU.AU.newFloat2(this.gaussianCount);
for (var i = 0, p = 0, n = this.lstGaussians.size(); i < n; i++) {
this.basisData = this.lstGaussians.get(i);
var exp = this.basisData.get(0);
for (var ii = 1, nn = this.basisData.size(); ii < nn; ii++) {
var coef = this.basisData.get(ii);
for (var j = 0; j < exp.length; j++) gaussians[p++] =  Clazz.newFloatArray(-1, [exp[j], coef[j], 0]);

}
}
this.moReader.gaussians = gaussians;
var slaters =  new JU.Lst();
var modelID = this.htModelAtomMap.get("" + this.iModelMO);
var i0 = this.asc.getAtomSetAtomIndex(this.iModelMO);
for (var i = 0, n = this.asc.getAtomSetAtomCount(this.iModelMO); i < n; i++) {
var ids = this.htModelAtomMap.get(modelID + this.asc.atoms[i0 + i].atomName + "_basis");
if (ids == null) continue;
for (var k = 0; k < ids.length; k++) {
var key = ids[k] + "_count";
this.coefCount += (this.htModelAtomMap.get(key)).intValue();
for (var kk = 1; kk < this.maxContraction; kk++) {
var slater = this.htSlaterIDs.get(ids[k] + "_" + kk);
if (slater == null) break;
slater = JU.AU.arrayCopyI(slater, -1);
this.moReader.shells = slaters;
slater[0] = i + 1;
slaters.addLast(slater);
}
}
}
});
Clazz.defineMethod(c$, "getXlink", 
function(href, key, addMoleculeID){
var p = href.indexOf(key + "[") + 1;
var tokens = JU.PT.split(href.substring(p), "'");
var data =  new Array(Clazz.doubleToInt(tokens.length / 2));
var molID = (addMoleculeID ? JU.PT.getQuotedAttribute(href.substring(0, p).$replace('\'', '"'), "molecule[@id") : "");
for (var i = 1, pt = 0; i < tokens.length; i += 2) data[pt++] = molID + tokens[i];

return data;
}, "~S,~S,~B");
});
;//5.0.1-v4 Thu Feb 20 12:29:54 CST 2025
