Clazz.declarePackage("J.adapter.readers.spartan");
Clazz.load(["J.adapter.readers.spartan.SpartanInputReader"], "J.adapter.readers.spartan.SpartanSmolReader", ["java.util.Hashtable", "JU.BC", "$.PT", "$.SB", "J.adapter.readers.spartan.SpartanArchive", "JU.Logger"], function(){
var c$ = Clazz.decorateAsClass(function(){
this.iHaveModelStatement = false;
this.isCompoundDocument = false;
this.inputOnly = false;
this.espCharges = false;
this.natCharges = false;
this.isInputFirst = false;
this.iHaveNewDir = false;
this.title = null;
this.spartanArchive = null;
this.titles = null;
this.haveCharges = false;
Clazz.instantialize(this, arguments);}, J.adapter.readers.spartan, "SpartanSmolReader", J.adapter.readers.spartan.SpartanInputReader);
Clazz.overrideMethod(c$, "initializeReader", 
function(){
this.isCompoundDocument = (this.rd().indexOf("Compound Document File Directory") >= 0);
this.inputOnly = this.checkFilterKey("INPUT");
this.natCharges = this.checkFilterKey("NATCHAR");
this.espCharges = !this.natCharges && !this.checkFilterKey("MULLIKEN");
});
Clazz.overrideMethod(c$, "checkLine", 
function(){
var pt = 3;
var isNewDir = (this.isCompoundDocument && this.line.startsWith("NEW Directory M") && !this.line.startsWith("NEW Directory Molecules"));
if (isNewDir) this.iHaveNewDir = true;
var isMolecule = (!this.iHaveNewDir && !isNewDir && this.isCompoundDocument && this.line.equals("BEGIN Directory Entry Molecule"));
var isMacDir = (!this.isCompoundDocument && (pt = this.line.indexOf("#JMOL_MODEL")) >= 0);
if (isNewDir || isMolecule || isMacDir) {
if (this.modelNumber > 0 && !this.isInputFirst) this.applySymmetryAndSetTrajectory();
this.iHaveModelStatement = true;
var modelNo = (isMolecule ? 0 : this.parseIntAt(this.line, pt + 12));
this.modelNumber = (this.bsModels == null && modelNo != -2147483648 && modelNo != 0 ? modelNo : this.modelNumber + 1);
this.bondData = "";
if (!this.doGetModel(this.modelNumber, null)) {
if (this.isInputFirst) {
this.asc.removeCurrentAtomSet();
this.discardLinesUntilContains("BEGIN Directory Entry Input");
} else if (isNewDir) {
this.discardLinesUntilContains("NEW Directory M");
} else if (isMolecule) {
this.discardLinesUntilContains("BEGIN Directory Entry M");
} else {
this.discardLinesUntilContains("#JMOL_MODEL");
}this.checkLastModel();
return false;
}if (!this.isInputFirst) {
this.makeNewAtomSet();
}this.moData =  new java.util.Hashtable();
this.moData.put("isNormalized", Boolean.TRUE);
var isOK = false;
if (modelNo == -2147483648 || this.titles == null) {
modelNo = this.modelNumber;
this.title = "Model " + modelNo;
} else {
isOK = true;
this.title = this.titles.get("Title" + modelNo);
this.title = "Profile " + modelNo + (this.title == null ? "" : ": " + this.title);
}if (this.constraints == null && (isOK || !this.isInputFirst)) this.asc.setAtomSetName(this.title);
this.setModelPDB(false);
this.asc.setCurrentAtomSetNumber(modelNo);
if (isMolecule) this.readMyTransform();
return true;
}if (this.iHaveModelStatement && !this.doProcessLines) return true;
if ((this.line.indexOf("BEGIN") == 0)) {
var lcline = this.line.toLowerCase();
if (lcline.endsWith("input")) {
if (!this.iHaveModelStatement) this.isInputFirst = true;
if (this.isInputFirst) {
this.makeNewAtomSet();
}this.bondData = "";
this.title = this.readInputRecords();
if (this.asc.errorMessage != null) {
this.continuing = false;
return false;
}if (this.title != null && this.constraints == null) this.asc.setAtomSetName(this.title);
this.setCharges();
if (this.inputOnly) {
this.continuing = false;
return false;
}} else if (lcline.endsWith("_output")) {
return true;
} else if (lcline.endsWith("output")) {
this.readOutput();
return false;
} else if (lcline.endsWith("molecule") || lcline.endsWith("molecule:asbinarystring")) {
this.readMyTransform();
return false;
} else if (lcline.endsWith("proparc") || lcline.endsWith("propertyarchive")) {
this.readProperties();
return false;
} else if (lcline.endsWith("molstate")) {
this.readTransform();
return false;
} else if (lcline.endsWith("archive")) {
this.asc.setAtomSetName(this.readArchive());
return false;
}return true;
}if (this.line.indexOf("5D shell") >= 0) this.moData.put("calculationType", this.calculationType = this.line);
return true;
});
Clazz.defineMethod(c$, "makeNewAtomSet", 
function(){
if (this.asc.ac == 0) this.asc.removeCurrentAtomSet();
this.asc.newAtomSet();
});
Clazz.overrideMethod(c$, "finalizeSubclassReader", 
function(){
this.finalizeReaderASCR();
if (this.asc.ac > 0 && this.spartanArchive != null && this.asc.bondCount == 0 && this.bondData != null) this.spartanArchive.addBonds(this.bondData, 0);
if (this.moData != null) {
var n = this.asc.atomSetInfo.get("HOMO_N");
if (n != null) {
var i = n.intValue();
this.moData.put("HOMO", Integer.$valueOf(i));
}}});
Clazz.defineMethod(c$, "readMyTransform", 
function(){
var mat;
var binaryCodes = this.rd();
var tokens = JU.PT.getTokens(binaryCodes.trim());
if (tokens.length < 16) return;
var bytes =  Clazz.newByteArray (/*org.eclipse.jdt.core.dom.QualifiedName*/tokens.length, 0);
for (var i = 0; i < tokens.length; i++) bytes[i] = JU.PT.parseIntRadix(tokens[i], 16);

mat =  Clazz.newFloatArray (/*org.eclipse.jdt.core.dom.NumberLiteral*/16, 0);
for (var i = 16, j = bytes.length - 8; --i >= 0; j -= 8) mat[i] = JU.BC.bytesToDoubleToFloat(bytes, j, false);

this.setTransform(mat[0], mat[1], mat[2], mat[4], mat[5], mat[6], mat[8], mat[9], mat[10]);
});
Clazz.defineMethod(c$, "readOutput", 
function(){
this.titles =  new java.util.Hashtable();
var header =  new JU.SB();
var pt;
while (this.rd() != null && !this.line.startsWith("END ") && !this.line.startsWith("ENDOUTPUT")) {
header.append(this.line).append("\n");
if ((pt = this.line.indexOf(")")) > 0) this.titles.put("Title" + this.parseIntRange(this.line, 0, pt), (this.line.substring(pt + 1).trim()));
}
this.asc.setInfo("fileHeader", header.toString());
});
Clazz.defineMethod(c$, "readArchive", 
function(){
this.spartanArchive =  new J.adapter.readers.spartan.SpartanArchive(this, this.bondData, "END Directory Entry ", 0);
var modelName = this.readArchiveHeader();
if (modelName != null) this.modelAtomCount = this.spartanArchive.readArchive(this.line, false, this.asc.ac, false);
return (this.constraints == null ? modelName : null);
});
Clazz.defineMethod(c$, "setCharges", 
function(){
if (this.haveCharges || this.asc.ac == 0) return;
this.haveCharges = (this.espCharges && this.asc.setAtomSetCollectionPartialCharges("ESPCHARGES") || this.natCharges && this.asc.setAtomSetCollectionPartialCharges("NATCHARGES") || this.asc.setAtomSetCollectionPartialCharges("MULCHARGES") || this.asc.setAtomSetCollectionPartialCharges("Q1_CHARGES") || this.asc.setAtomSetCollectionPartialCharges("ESPCHARGES"));
});
Clazz.defineMethod(c$, "readProperties", 
function(){
if (this.modelAtomCount == 0) {
this.rd();
return;
}if (this.spartanArchive == null) this.spartanArchive =  new J.adapter.readers.spartan.SpartanArchive(this, this.bondData, "END Directory Entry ", this.modelAtomCount);
this.spartanArchive.readProperties();
this.rd();
this.setCharges();
});
Clazz.defineMethod(c$, "readArchiveHeader", 
function(){
var modelInfo = this.rd();
if (this.debugging) JU.Logger.debug(modelInfo);
if (modelInfo.indexOf("Error:") == 0) return null;
this.asc.setCollectionName(modelInfo);
this.asc.setAtomSetName(modelInfo);
var modelName = this.rd();
if (this.debugging) JU.Logger.debug(modelName);
this.rd();
return modelName;
});
Clazz.defineMethod(c$, "setEnergy", 
function(value){
this.asc.setAtomSetName(this.constraints + (this.constraints.length == 0 ? "" : " ") + "Energy=" + value + " KJ");
}, "~N");
});
;//5.0.1-v4 Thu Feb 20 12:29:54 CST 2025
