Clazz.declarePackage("J.adapter.readers.simple");
Clazz.load(["J.adapter.smarter.AtomSetCollectionReader"], "J.adapter.readers.simple.MopacReader", ["JU.BS", "$.PT", "JU.Logger"], function(){
var c$ = Clazz.decorateAsClass(function(){
this.chargesFound = false;
this.haveHeader = false;
this.mopacVersion = 0;
Clazz.instantialize(this, arguments);}, J.adapter.readers.simple, "MopacReader", J.adapter.smarter.AtomSetCollectionReader);
Clazz.overrideMethod(c$, "initializeReader", 
function(){
while (this.mopacVersion == 0) {
this.discardLinesUntilContains("MOPAC");
if (this.line.indexOf("2009") >= 0) this.mopacVersion = 2009;
 else if (this.line.indexOf("6.") >= 0) this.mopacVersion = 6;
 else if (this.line.indexOf("7.") >= 0) this.mopacVersion = 7;
 else if (this.line.indexOf("93") >= 0) this.mopacVersion = 93;
 else if (this.line.indexOf("2002") >= 0) this.mopacVersion = 2002;
 else if (this.line.indexOf("MOPAC2") >= 0) this.mopacVersion = JU.PT.parseInt(this.line.substring(this.line.indexOf("MOPAC2") + 5));
}
JU.Logger.info("MOPAC version " + this.mopacVersion);
});
Clazz.overrideMethod(c$, "checkLine", 
function(){
if (!this.haveHeader) {
if (this.line.trim().equals("CARTESIAN COORDINATES")) {
this.processCoordinates();
this.asc.setAtomSetName("Input Structure");
return true;
}this.haveHeader = this.line.startsWith(" ---");
return true;
}if (this.line.indexOf("TOTAL ENERGY") >= 0) {
this.processTotalEnergy();
return true;
}if (this.line.indexOf("ATOMIC CHARGES") >= 0) {
this.processAtomicCharges();
return true;
}if (this.line.trim().equals("CARTESIAN COORDINATES")) {
this.processCoordinates();
return true;
}if (this.line.indexOf("ORIENTATION OF MOLECULE IN FORCE") >= 0) {
this.processCoordinates();
this.asc.setAtomSetName("Orientation in Force Field");
return true;
}if (this.line.indexOf("NORMAL COORDINATE ANALYSIS") >= 0) {
this.readFrequencies();
return true;
}return true;
});
Clazz.defineMethod(c$, "processTotalEnergy", 
function(){
});
Clazz.defineMethod(c$, "processAtomicCharges", 
function(){
this.readLines(2);
this.asc.newAtomSet();
this.baseAtomIndex = this.asc.ac;
var expectedAtomNumber = 0;
while (this.rd() != null) {
var atomNumber = this.parseIntStr(this.line);
if (atomNumber == -2147483648) break;
++expectedAtomNumber;
if (atomNumber != expectedAtomNumber) throw  new Exception("unexpected atom number in atomic charges");
var atom = this.asc.addNewAtom();
atom.elementSymbol = this.parseToken();
atom.partialCharge = this.parseFloat();
}
this.chargesFound = true;
});
Clazz.defineMethod(c$, "processCoordinates", 
function(){
if (!this.chargesFound) {
this.asc.newAtomSet();
this.baseAtomIndex = this.asc.ac;
} else {
this.chargesFound = false;
}var atoms = this.asc.atoms;
var atomNumber;
while (this.rd().trim().length == 0 || this.line.indexOf("ATOM") >= 0) {
}
while (this.line != null) {
var tokens = this.getTokens();
if (tokens.length == 0 || (atomNumber = this.parseIntStr(tokens[0])) == -2147483648) break;
var atom = atoms[this.baseAtomIndex + atomNumber - 1];
if (atom == null) atom = this.asc.addNewAtom();
atom.atomSerial = atomNumber;
this.setAtomCoordTokens(atom, tokens, 2);
var elementSymbol = tokens[1];
var atno = this.parseIntStr(elementSymbol);
if (atno != -2147483648) elementSymbol = J.adapter.smarter.AtomSetCollectionReader.getElementSymbol(atno);
atom.elementSymbol = elementSymbol;
this.rd();
}
});
Clazz.defineMethod(c$, "readFrequencies", 
function(){
var bsOK =  new JU.BS();
var n0 = this.asc.iSet + 1;
var tokens;
var done = false;
while (!done && this.rd() != null && this.line.indexOf("DESCRIPTION") < 0 && this.line.indexOf("MASS-WEIGHTED") < 0) if (this.line.toUpperCase().indexOf("ROOT") >= 0) {
this.discardLinesUntilNonBlank();
tokens = this.getTokens();
if (Float.isNaN(JU.PT.parseFloatStrict(tokens[tokens.length - 1]))) {
this.discardLinesUntilNonBlank();
tokens = this.getTokens();
}var frequencyCount = tokens.length;
this.rd();
var iAtom0 = this.asc.ac;
var ac = this.asc.getLastAtomSetAtomCount();
var ignore =  Clazz.newBooleanArray(frequencyCount, false);
var freq1 = JU.PT.parseFloatStrict(tokens[0]);
var ignoreNegative = (freq1 < 0);
for (var i = 0; i < frequencyCount; ++i) {
ignore[i] = done || (done = (!ignoreNegative && JU.PT.parseFloatStrict(tokens[i]) < 1)) || !this.doGetVibration(++this.vibrationNumber);
if (ignore[i]) continue;
bsOK.set(this.vibrationNumber - 1);
this.asc.cloneLastAtomSet();
}
this.fillFrequencyData(iAtom0, ac, ac, ignore, false, 0, 0, null, 2, null);
}
var info =  new Array(this.vibrationNumber);
if (this.line.indexOf("DESCRIPTION") < 0) this.discardLinesUntilContains("DESCRIPTION");
while (this.discardLinesUntilContains("VIBRATION") != null) {
tokens = this.getTokens();
var freqNo = this.parseIntStr(tokens[1]);
tokens[0] = JU.PT.getTokens(this.rd())[1];
if (tokens[2].equals("ATOM")) tokens[2] = null;
info[freqNo - 1] = tokens;
if (freqNo == this.vibrationNumber) break;
}
for (var i = this.vibrationNumber - 1; --i >= 0; ) if (info[i] == null) info[i] = info[i + 1];

for (var i = 0, n = n0; i < this.vibrationNumber; i++) {
if (!bsOK.get(i)) continue;
this.asc.iSet = n++;
this.asc.setAtomSetFrequency(this.vibrationNumber, null, info[i][2], info[i][0], null);
}
});
});
;//5.0.1-v2 Tue Jul 23 17:25:20 CDT 2024
