Clazz.declarePackage("J.adapter.readers.quantum");
Clazz.load(["J.adapter.readers.quantum.MoldenReader"], "J.adapter.readers.quantum.QCJSONReader", ["java.util.Hashtable", "JU.AU", "$.Lst", "$.SB", "J.api.JmolAdapter", "JU.Logger", "org.qcschema.QCSchemaUnits"], function(){
var c$ = Clazz.decorateAsClass(function(){
this.job = null;
this.jobCount = 0;
this.modelCount = 0;
this.lastBasisID = null;
Clazz.instantialize(this, arguments);}, J.adapter.readers.quantum, "QCJSONReader", J.adapter.readers.quantum.MoldenReader);
Clazz.defineMethod(c$, "initializeReader", 
function(){
Clazz.superCall(this, J.adapter.readers.quantum.QCJSONReader, "initializeReader", []);
var sb =  new JU.SB();
try {
while (this.rd() != null) sb.append(this.line);

var json = this.vwr.parseJSONArray(sb.toString());
JU.Logger.info(json.get(0).toString());
this.jobCount = json.size() - 2;
for (var i = 0; i < this.jobCount; i++) this.processJob(json.get(i + 2));

} catch (e) {
if (Clazz.exceptionOf(e, Exception)){
e.printStackTrace();
} else {
throw e;
}
}
this.continuing = false;
});
Clazz.defineMethod(c$, "processJob", 
function(job){
this.job = job;
this.readSteps();
}, "java.util.Map");
Clazz.overrideMethod(c$, "finalizeSubclassReader", 
function(){
this.finalizeReaderASCR();
});
Clazz.defineMethod(c$, "readSteps", 
function(){
var steps = org.qcschema.QCSchemaUnits.getList(this.job, "steps");
var nSteps = steps.size();
for (var iStep = 0; iStep < nSteps; iStep++) {
if (!this.doGetModel(++this.modelCount, null)) {
if (!this.checkLastModel()) return;
continue;
}this.asc.newAtomSet();
var step = steps.get(iStep);
var topology = J.adapter.readers.quantum.QCJSONReader.getMapSafely(step, "topology");
var atoms = J.adapter.readers.quantum.QCJSONReader.getMapSafely(topology, "atoms");
var symbols = org.qcschema.QCSchemaUnits.getStringArray(atoms, "symbol");
var atomNumbers = org.qcschema.QCSchemaUnits.getIntArray(atoms, "atom_number");
var atom_names = org.qcschema.QCSchemaUnits.getStringArray(atoms, "atom_names");
var coords = org.qcschema.QCSchemaUnits.getDoubleArray(atoms, "coords");
this.modelAtomCount = Clazz.doubleToInt(coords.length / 3);
var f = org.qcschema.QCSchemaUnits.getConversionFactor(atoms, "coords", "angstroms");
var isFractional = (f == 0);
this.setFractionalCoordinates(isFractional);
if (isFractional) {
f = org.qcschema.QCSchemaUnits.getConversionFactor(atoms, "unit_cell", "angstroms");
var cell = org.qcschema.QCSchemaUnits.getDoubleArray(atoms, "unit_cell");
if (cell == null) {
JU.Logger.error("topology.unit_cell is missing even though atoms are listed as fractional");
} else {
for (var i = 0; i < 6; i++) {
switch (i) {
case 3:
f = 1;
default:
this.setUnitCellItem(i, (cell[i] * f));
break;
}
}
}}for (var i = 0, pt = 0; i < this.modelAtomCount; i++) {
var atom = this.asc.addNewAtom();
this.setAtomCoordXYZ(atom, (coords[pt++] * f), (coords[pt++] * f), (coords[pt++] * f));
var sym = (symbols == null ? J.api.JmolAdapter.getElementSymbol(atomNumbers[i]) : symbols[i]);
atom.atomName = (atom_names == null ? sym : atom_names[i]);
atom.elementNumber = (atomNumbers == null ? J.api.JmolAdapter.getElementNumber(sym) : atomNumbers[i]);
}
if (this.doReadMolecularOrbitals) {
this.readMolecularOrbitalsQC(J.adapter.readers.quantum.QCJSONReader.getMapSafely(step, "molecular_orbitals"));
this.clearOrbitals();
}this.applySymmetryAndSetTrajectory();
if (this.loadVibrations) {
this.readFreqsAndModesQC(org.qcschema.QCSchemaUnits.getList(step, "vibrations"));
}}
});
Clazz.defineMethod(c$, "readFreqsAndModesQC", 
function(vibrations){
if (vibrations != null) {
var n = vibrations.size();
for (var i = 0; i < n; i++) {
if (!this.doGetVibration(++this.vibrationNumber)) continue;
var vib = vibrations.get(i);
var freq = org.qcschema.QCSchemaUnits.getDouble(vib, "frequency", "cm-1");
var vectors = org.qcschema.QCSchemaUnits.getDoubleArray(vib, "vectors");
if (i > 0) this.asc.cloneLastAtomSet();
this.asc.setAtomSetFrequency(this.vibrationNumber, null, null, "" + freq, "cm-1");
var i0 = this.asc.getLastAtomSetAtomIndex();
for (var j = 0, pt = 0; j < this.modelAtomCount; j++) {
this.asc.addVibrationVector(j + i0, (vectors[pt++] * 0.5291772), (vectors[pt++] * 0.5291772), (vectors[pt++] * 0.5291772));
}
}
}return true;
}, "java.util.ArrayList");
Clazz.defineMethod(c$, "readMolecularOrbitalsQC", 
function(molecular_orbitals){
if (molecular_orbitals == null) return false;
var moBasisID = molecular_orbitals.get("basis_id").toString();
if (!this.readBasisQC(moBasisID)) return false;
var isNormalized = molecular_orbitals.get("__jmol_normalized");
if (isNormalized != null && isNormalized.booleanValue()) this.moData.put("isNormalized", isNormalized);
this.calculationType = molecular_orbitals.get("__jmol_calculation_type");
if (this.calculationType == null) this.calculationType = "?";
this.moData.put("calculationType", this.calculationType);
var mos = org.qcschema.QCSchemaUnits.getList(molecular_orbitals, "orbitals");
var n = mos.size();
for (var i = 0; i < n; i++) {
var thisMO = mos.get(i);
var energy = org.qcschema.QCSchemaUnits.getDouble(thisMO, "energy", "ev");
var occupancy = org.qcschema.QCSchemaUnits.getDouble(thisMO, "occupancy", null);
var symmetry = thisMO.get("symmetry");
var spin = thisMO.get("type");
if (spin != null) {
if (spin.indexOf("beta") >= 0) this.alphaBeta = "beta";
 else if (spin.indexOf("alpha") >= 0) this.alphaBeta = "alpha";
}var coefs = this.toFloatArray(org.qcschema.QCSchemaUnits.getDoubleArray(thisMO, "coefficients"));
this.line = "" + symmetry;
if (this.filterMO()) {
var mo =  new java.util.Hashtable();
mo.put("coefficients", coefs);
if (Double.isNaN(energy)) {
this.haveEnergy = false;
} else {
mo.put("energy", Float.$valueOf(energy));
}if (!Double.isNaN(occupancy)) mo.put("occupancy", Float.$valueOf(occupancy));
if (symmetry != null) mo.put("symmetry", symmetry);
if (this.alphaBeta.length > 0) mo.put("type", this.alphaBeta);
this.setMO(mo);
if (this.debugging) {
JU.Logger.debug(coefs.length + " coefficients in MO " + this.orbitals.size());
}}}
if (this.debugging) JU.Logger.debug("read " + this.orbitals.size() + " MOs");
var units = org.qcschema.QCSchemaUnits.getList(molecular_orbitals, "orbitals_energy_units");
var sunits = (units == null ? null : units.get(0).toString());
this.setMOs(sunits == null || sunits.equals("?") ? "?" : sunits);
if (this.haveEnergy && this.doSort) this.sortMOs();
return false;
}, "java.util.Map");
Clazz.defineMethod(c$, "toFloatArray", 
function(da){
var fa =  Clazz.newFloatArray (da.length, 0);
for (var j = da.length; --j >= 0; ) fa[j] = da[j];

return fa;
}, "~A");
Clazz.defineMethod(c$, "readBasisQC", 
function(moBasisID){
var moBasisData = J.adapter.readers.quantum.QCJSONReader.getMapSafely(this.job, "mo_bases");
var moBasis = J.adapter.readers.quantum.QCJSONReader.getMapSafely(moBasisData, moBasisID);
if (moBasis == null) {
JU.Logger.error("No job.mo_bases entry for " + moBasisID);
return false;
}if (moBasisID === this.lastBasisID) return true;
this.lastBasisID = moBasisID;
var listG = org.qcschema.QCSchemaUnits.getList(moBasis, "gaussians");
var listS = org.qcschema.QCSchemaUnits.getList(moBasis, "shells");
if (listG == null && listS == null) {
listG = listS = org.qcschema.QCSchemaUnits.getList(moBasis, "slaters");
}if ((listG == null) != (listS == null)) {
JU.Logger.error("gaussians/shells or slaters missing");
return false;
}if (listG === listS) {
this.readSlaterBasisQC(listS);
} else {
this.readGaussianBasisQC(listG, listS);
}return true;
}, "~S");
Clazz.defineMethod(c$, "readSlaterBasisQC", 
function(listS){
this.nCoef = listS.size();
for (var i = 0; i < this.nCoef; i++) {
var a = org.qcschema.QCSchemaUnits.getDoubleArray(listS.get(i), null);
this.addSlater(Clazz.doubleToInt(a[0]), Clazz.doubleToInt(a[1]), Clazz.doubleToInt(a[2]), Clazz.doubleToInt(a[3]), Clazz.doubleToInt(a[4]), a[5], a[6]);
}
this.scaleSlaters = false;
this.setSlaters(false);
return true;
}, "java.util.ArrayList");
Clazz.defineMethod(c$, "readGaussianBasisQC", 
function(listG, listS){
this.shells =  new JU.Lst();
for (var i = 0; i < listS.size(); i++) this.shells.addLast(org.qcschema.QCSchemaUnits.getIntArray(listS.get(i), null));

var gaussianPtr = listG.size();
var garray = JU.AU.newFloat2(gaussianPtr);
for (var i = 0; i < gaussianPtr; i++) garray[i] = this.toFloatArray(org.qcschema.QCSchemaUnits.getDoubleArray(listG.get(i), null));

this.moData.put("shells", this.shells);
this.moData.put("gaussians", garray);
JU.Logger.info(this.shells.size() + " slater shells read");
JU.Logger.info(garray.length + " gaussian primitives read");
this.asc.setCurrentModelInfo("moData", this.moData);
return false;
}, "java.util.ArrayList,java.util.ArrayList");
c$.getMapSafely = Clazz.defineMethod(c$, "getMapSafely", 
function(map, key){
return (map == null ? null : map.get(key));
}, "java.util.Map,~S");
});
;//5.0.1-v2 Mon Mar 04 12:59:58 CST 2024
