Clazz.declarePackage("J.adapter.readers.quantum");
Clazz.load(["J.adapter.readers.quantum.MOReader", "java.util.Hashtable"], "J.adapter.readers.quantum.NWChemReader", ["JU.AU", "$.BS", "$.Lst", "$.PT", "J.adapter.readers.quantum.BasisFunctionReader", "J.adapter.smarter.SmarterJmolAdapter", "J.api.JmolAdapter", "JU.Elements", "$.Logger"], function(){
var c$ = Clazz.decorateAsClass(function(){
this.taskNumber = 1;
this.equivalentAtomSets = 0;
this.energyKey = "";
this.energyValue = "";
this.converged = false;
this.haveEnergy = false;
this.haveAt = false;
this.inInput = false;
this.atomTypes = null;
this.htMOs = null;
this.nBasisFunctions = 0;
this.moCount = 0;
this.purging = false;
Clazz.instantialize(this, arguments);}, J.adapter.readers.quantum, "NWChemReader", J.adapter.readers.quantum.MOReader);
Clazz.prepareFields (c$, function(){
this.htMOs =  new java.util.Hashtable();
});
Clazz.overrideMethod(c$, "initializeReader", 
function(){
this.calculationType = "(NWCHEM)";
});
Clazz.overrideMethod(c$, "checkLine", 
function(){
if (this.line.trim().startsWith("NWChem")) {
this.inInput = (this.line.indexOf("NWChem Input Module") >= 0);
if (this.inInput) {
this.checkMOs();
}}if (this.line.startsWith("          Step")) {
this.init();
return true;
}if (this.line.indexOf("  wavefunction    = ") >= 0) {
this.calculationType = this.line.substring(this.line.indexOf("=") + 1).trim() + "(NWCHEM)";
this.moData.put("calculationType", this.calculationType);
return true;
}if (this.line.indexOf("Total") >= 0) {
this.readTotal();
return true;
}if (this.line.indexOf("@") >= 0) {
this.readAtSign();
return true;
}if (this.line.startsWith(" Task  times")) {
this.init();
this.taskNumber++;
return true;
}if (this.line.startsWith("      Optimization converged")) {
this.converged = true;
return true;
}if (this.line.startsWith("      Symmetry information")) {
this.readSymmetry();
return true;
}if (this.line.indexOf("Output coordinates in ") >= 0) {
var thisLine = this.line;
if (!this.htMOs.isEmpty()) this.checkMOs();
if (!this.doGetModel(++this.modelNumber, null)) return this.checkLastModel();
this.equivalentAtomSets++;
this.readAtoms(thisLine);
return true;
}if (this.line.indexOf("Vibrational analysis") >= 0) {
this.readFrequencies();
return true;
}if (!this.doProcessLines) return true;
if (this.line.startsWith("  Mulliken analysis of the total density")) {
if (this.equivalentAtomSets != 0) this.readPartialCharges();
return true;
}if (this.line.contains("Basis \"ao basis\"") && this.doReadMolecularOrbitals) {
return this.readBasis();
}if (this.line.contains("Molecular Orbital Analysis")) {
if (this.equivalentAtomSets != 0) this.readMOs();
return true;
}return true;
});
Clazz.overrideMethod(c$, "finalizeSubclassReader", 
function(){
this.checkMOs();
this.finalizeReaderASCR();
});
Clazz.defineMethod(c$, "init", 
function(){
this.haveEnergy = false;
this.haveAt = false;
this.converged = false;
this.inInput = false;
this.equivalentAtomSets = 0;
});
Clazz.defineMethod(c$, "setEnergies", 
function(key, value, nAtomSets){
this.energyKey = key;
this.energyValue = value;
this.setProps(this.energyKey, this.energyValue, this.equivalentAtomSets);
this.setNames(this.energyKey + " = " + this.energyValue, null, this.equivalentAtomSets);
this.asc.setAtomSetEnergy(value, this.parseFloatStr(value));
this.haveEnergy = true;
}, "~S,~S,~N");
Clazz.defineMethod(c$, "setEnergy", 
function(key, value){
this.energyKey = key;
this.energyValue = value;
this.asc.setAtomSetModelProperty(this.energyKey, this.energyValue);
this.asc.setAtomSetName(this.energyKey + " = " + this.energyValue);
this.haveEnergy = true;
}, "~S,~S");
Clazz.defineMethod(c$, "readSymmetry", 
function(){
var tokens = JU.PT.getTokens(this.readLines(3));
this.setProps("Symmetry group name", tokens[tokens.length - 1], this.equivalentAtomSets);
});
Clazz.defineMethod(c$, "readTotal", 
function(){
var tokens = this.getTokens();
try {
if (tokens[2].startsWith("energy")) {
if (!this.haveAt) this.setEnergies("E(" + tokens[1] + ")", tokens[tokens.length - 1], this.equivalentAtomSets);
}} catch (e) {
if (Clazz.exceptionOf(e, Exception)){
} else {
throw e;
}
}
});
Clazz.defineMethod(c$, "readAtSign", 
function(){
if (this.line.charAt(2) == 'S') {
if (this.readLines(2) == null) return;
}var tokens = this.getTokens();
if (!this.haveEnergy) {
this.setEnergies("E", tokens[2], this.equivalentAtomSets);
} else {
this.setEnergies(this.energyKey, this.energyValue, this.equivalentAtomSets);
}this.setProps("Step", tokens[1], this.equivalentAtomSets);
this.haveAt = true;
});
Clazz.defineMethod(c$, "setProps", 
function(key, value, n){
for (var i = this.asc.iSet; --n >= 0 && i >= 0; --i) this.asc.setAtomSetModelPropertyForSet(key, value, i);

}, "~S,~S,~N");
Clazz.defineMethod(c$, "setNames", 
function(atomSetName, namedSets, n){
for (var i = this.asc.iSet; --n >= 0 && i >= 0; --i) if (namedSets == null || !namedSets.get(i)) this.asc.setModelInfoForSet("name", atomSetName, i);

}, "~S,JU.BS,~N");
Clazz.defineMethod(c$, "readAtoms", 
function(thisLine){
var scale = (thisLine.indexOf("angstroms") < 0 ? 0.5291772 : 1);
this.readLines(3);
var tokens;
this.haveEnergy = false;
this.asc.newAtomSet();
this.asc.setAtomSetModelProperty(".PATH", "Task " + this.taskNumber + (this.inInput ? J.adapter.smarter.SmarterJmolAdapter.PATH_SEPARATOR + "Input" : J.adapter.smarter.SmarterJmolAdapter.PATH_SEPARATOR + "Geometry"));
this.atomTypes =  new JU.Lst();
while (this.rd() != null && this.line.length > 0) {
tokens = this.getTokens();
if (tokens.length < 6) break;
var name = this.fixTag(tokens[1]);
this.setAtomCoordScaled(null, tokens, 3, scale).atomName = name;
this.atomTypes.addLast(name);
}
if (this.converged) {
this.setEnergy(this.energyKey, this.energyValue);
this.asc.setAtomSetModelProperty("Step", "converged");
} else if (this.inInput) {
this.asc.setAtomSetName("Input");
}}, "~S");
Clazz.defineMethod(c$, "readFrequencies", 
function(){
var firstFrequencyAtomSetIndex = this.asc.atomSetCount;
var firstVibrationNumber = this.vibrationNumber;
var path = "Task " + this.taskNumber + J.adapter.smarter.SmarterJmolAdapter.PATH_SEPARATOR + "Frequencies";
this.discardLinesUntilContains("Atom information");
this.readLines(2);
this.asc.newAtomSet();
var tokens;
while (this.rd() != null && this.line.indexOf("---") < 0) {
tokens = this.getTokens();
this.setAtomCoordScaled(null, tokens, 2, 0.5291772).atomName = this.fixTag(tokens[0]);
}
this.discardLinesUntilContains("(Projected Frequencies expressed in cm-1)");
this.readLines(3);
var firstTime = true;
var bsIgnore =  new JU.BS();
while (this.rd() != null && this.line.indexOf("P.Frequency") >= 0) {
tokens = JU.PT.getTokensAt(this.line, 12);
var frequencyCount = tokens.length;
var iAtom0 = this.asc.ac;
var ac = this.asc.getLastAtomSetAtomCount();
if (firstTime) iAtom0 -= ac;
var ignore =  Clazz.newBooleanArray(frequencyCount, false);
for (var i = 0; i < frequencyCount; ++i) {
ignore[i] = (tokens[i].equals("0.00") || !this.doGetVibration(++this.vibrationNumber));
if (ignore[i]) {
bsIgnore.set(this.vibrationNumber);
continue;
}if (!firstTime) this.asc.cloneLastAtomSet();
firstTime = false;
this.asc.setAtomSetFrequency(this.vibrationNumber, path, null, tokens[i], null);
}
this.readLines(1);
this.fillFrequencyData(iAtom0, ac, ac, ignore, false, 0, 0, null, 0, null);
this.readLines(3);
}
try {
this.discardLinesUntilContains("Infra Red Intensities");
this.readLines(2);
var idx = firstFrequencyAtomSetIndex;
for (var i = firstVibrationNumber; i < this.vibrationNumber; ++i) {
if (this.rd() == null) return;
if (bsIgnore.get(i)) continue;
tokens = this.getTokens();
var iset = this.asc.iSet;
this.asc.iSet = idx++;
this.asc.setAtomSetModelProperty("IRIntensity", tokens[3] + " au");
this.asc.iSet = iset;
}
} catch (e) {
if (Clazz.exceptionOf(e, Exception)){
System.out.println("nwchem infra red issue" + e);
} else {
throw e;
}
}
});
Clazz.defineMethod(c$, "readPartialCharges", 
function(){
var tokens;
this.readLines(4);
var ac = this.asc.ac;
var i0 = this.asc.getLastAtomSetAtomIndex();
var atoms = this.asc.atoms;
for (var i = i0; i < ac; ++i) {
while (atoms[i].elementNumber == 0) ++i;

do {
if (this.rd() == null || this.line.length < 3) return;
tokens = this.getTokens();
} while (tokens[0].indexOf(".") >= 0);
atoms[i].partialCharge = this.parseIntStr(tokens[2]) - this.parseFloatStr(tokens[3]);
}
});
Clazz.defineMethod(c$, "fixTag", 
function(tag){
if (tag.equalsIgnoreCase("bq")) return "X";
if (tag.toLowerCase().startsWith("bq")) tag = tag.substring(2) + "-Bq";
return "" + Character.toUpperCase(tag.charAt(0)) + (tag.length == 1 ? "" : "" + Character.toLowerCase(tag.charAt(1)));
}, "~S");
Clazz.defineMethod(c$, "readBasis", 
function(){
this.gaussianCount = 0;
this.shellCount = 0;
this.nBasisFunctions = 0;
var isD6F10 = (this.line.indexOf("cartesian") >= 0);
if (isD6F10) {
this.getDFMap("DC", J.adapter.readers.quantum.NWChemReader.$DC_LIST, 4, "DXX   DYY   DZZ   DXY   DXZ   DYZ", 3);
this.getDFMap("FC", J.adapter.readers.quantum.NWChemReader.$FC_LIST, 6, "XXX   YYY   ZZZ   XYY   XXY   XXZ   XZZ   YZZ   YYZ   XYZ", 3);
} else {
this.getDFMap("DS", J.adapter.readers.quantum.NWChemReader.$DS_LIST, 3, "d0    d1+   d1-   d2+   d2-", 2);
this.getDFMap("FS", J.adapter.readers.quantum.NWChemReader.$FS_LIST, 5, "f0    f1+   f1-   f2+   f2-   f3+   f3-", 2);
}this.shells =  new JU.Lst();
var atomInfo =  new java.util.Hashtable();
var atomSym = null;
var atomData = null;
var shellData = null;
while (this.line != null) {
var nBlankLines = 0;
while (this.line.length < 3 || this.line.charAt(2) == ' ') {
shellData =  new JU.Lst();
this.rd();
if (this.line.length < 3) nBlankLines++;
}
if (nBlankLines >= 2) break;
if (this.parseIntStr(this.line) == -2147483648) {
atomSym = this.getTokens()[0];
if (atomSym.length > 2) atomSym = J.api.JmolAdapter.getElementSymbol(JU.Elements.elementNumberFromName(atomSym));
atomData =  new JU.Lst();
atomInfo.put(atomSym, atomData);
this.rd();
this.rd();
continue;
}while (this.line != null && this.line.length > 3) {
var tokens = this.getTokens();
var o =  Clazz.newArray(-1, [tokens[1],  Clazz.newFloatArray(-1, [this.parseFloatStr(tokens[2]), this.parseFloatStr(tokens[3])])]);
shellData.addLast(o);
this.rd();
}
atomData.addLast(shellData);
}
var nD = (isD6F10 ? 6 : 5);
var nF = (isD6F10 ? 10 : 7);
var gdata =  new JU.Lst();
for (var i = 0; i < this.atomTypes.size(); i++) {
atomData = atomInfo.get(this.atomTypes.get(i));
var nShells = atomData.size();
for (var ishell = 0; ishell < nShells; ishell++) {
this.shellCount++;
shellData = atomData.get(ishell);
var nGaussians = shellData.size();
var type = shellData.get(0)[0];
switch ((type.charAt(0)).charCodeAt(0)) {
case 83:
this.nBasisFunctions += 1;
break;
case 80:
this.nBasisFunctions += 3;
break;
case 68:
this.nBasisFunctions += nD;
break;
case 70:
this.nBasisFunctions += nF;
break;
}
var slater =  Clazz.newIntArray (/*org.eclipse.jdt.core.dom.NumberLiteral*/4, 0);
slater[0] = i + 1;
slater[1] = (isD6F10 ? J.adapter.readers.quantum.BasisFunctionReader.getQuantumShellTagID(type) : J.adapter.readers.quantum.BasisFunctionReader.getQuantumShellTagIDSpherical(type));
slater[2] = this.gaussianCount + 1;
slater[3] = nGaussians;
this.shells.addLast(slater);
for (var ifunc = 0; ifunc < nGaussians; ifunc++) gdata.addLast(shellData.get(ifunc)[1]);

this.gaussianCount += nGaussians;
}
}
this.gaussians = JU.AU.newFloat2(this.gaussianCount);
for (var i = 0; i < this.gaussianCount; i++) this.gaussians[i] = gdata.get(i);

JU.Logger.info(this.gaussianCount + " Gaussians read");
return true;
});
Clazz.defineMethod(c$, "readMOs", 
function(){
var lines =  new JU.Lst();
this.htMOs.put(this.line, lines);
lines.addLast(this.line);
var nblank = 0;
while (nblank != 2 && this.rd() != null) {
lines.addLast(this.line);
if (this.line.length < 2) nblank++;
 else nblank = 0;
}
return true;
});
Clazz.defineMethod(c$, "checkMOs", 
function(){
if (this.shells == null) return;
for (var entry, $entry = this.htMOs.entrySet().iterator (); $entry.hasNext()&& ((entry = $entry.next ()) || true);) {
this.line = entry.getKey();
this.alphaBeta = this.line.substring(0, this.line.indexOf("Final")).trim() + " ";
var moCount = 0;
if (!this.filterMO()) continue;
var list = entry.getValue();
var n = list.size();
JU.Logger.info(this.line);
for (var i = 3; i < n; i++) {
while (i < n && ((this.line = list.get(i)).length < 2 || this.line.charAt(1) != 'V')) i++;

if (i == n) break;
this.line = this.line.$replace('=', ' ');
var tokens = this.getTokens();
var occupancy = this.parseFloatStr(tokens[3]);
var energy = this.parseFloatStr(tokens[5]);
var symmetry = (tokens.length > 7 ? tokens[7] : null);
var mo =  new java.util.Hashtable();
mo.put("occupancy", Float.$valueOf(occupancy));
mo.put("energy", Float.$valueOf(energy));
if (symmetry != null) mo.put("symmetry", symmetry);
var coefs = null;
this.setMO(mo);
mo.put("type", this.alphaBeta + (++moCount));
coefs =  Clazz.newFloatArray (/*org.eclipse.jdt.core.dom.SimpleName*/this.nBasisFunctions, 0);
mo.put("coefficients", coefs);
i += 3;
while ((this.line = list.get(++i)) != null && this.line.length > 3) {
tokens = this.getTokens();
coefs[this.parseIntStr(tokens[0]) - 1] = this.parseFloatStr(tokens[1]);
var pt = Clazz.doubleToInt(tokens.length / 2);
if (pt == 5 || pt == 6) coefs[this.parseIntStr(tokens[pt]) - 1] = this.parseFloatStr(tokens[pt + 1]);
}
}
}
this.energyUnits = "a.u.";
this.setMOData(true);
this.htMOs.clear();
});
Clazz.overrideMethod(c$, "rd", 
function(){
this.RL();
if (!this.purging && this.line != null && this.line.startsWith("--")) {
this.purging = true;
if (this.rd().indexOf("EAF") == 0) {
this.rd();
this.discardLinesUntilStartsWith("--");
this.purging = false;
return this.rd();
}this.discardLinesUntilStartsWith("*");
this.rd();
this.purging = false;
this.RL();
}return this.line;
});
c$.$DS_LIST = "d2-   d1-   d0    d1+   d2+";
c$.$FS_LIST = "f3-   f2-   f1-   f0    f1+   f2+   f3+";
c$.$DC_LIST = "DXX   DXY   DXZ   DYY   DYZ   DZZ";
c$.$FC_LIST = "XXX   XXY   XXZ   XYY   XYZ   XZZ   YYY   YYZ   YZZ   ZZZ";
});
;//5.0.1-v4 Thu Feb 20 12:29:54 CST 2025
