Clazz.declarePackage("J.adapter.readers.quantum");
Clazz.load(["J.adapter.readers.quantum.GamessReader"], "J.adapter.readers.quantum.GamessUSReader", ["JU.Lst", "$.PT", "$.V3", "JU.Logger"], function(){
var c$ = Clazz.decorateAsClass(function(){
this.lowdenCharges = false;
Clazz.instantialize(this, arguments);}, J.adapter.readers.quantum, "GamessUSReader", J.adapter.readers.quantum.GamessReader);
Clazz.defineMethod(c$, "initializeReader", 
function(){
this.lowdenCharges = this.checkAndRemoveFilterKey("CHARGE=LOW");
Clazz.superCall(this, J.adapter.readers.quantum.GamessUSReader, "initializeReader", []);
});
Clazz.overrideMethod(c$, "checkLine", 
function(){
if (this.line.startsWith(" $DATA")) return this.readInputDeck();
if (this.line.indexOf("***************") >= 0) JU.Logger.info(this.rd());
var isBohr;
if (this.line.indexOf("FINAL ENERGY IS") >= 0 || this.line.indexOf("TOTAL ENERGY = ") >= 0 || this.line.indexOf("FINAL RHF ENERGY IS") >= 0 || this.line.indexOf("E(MP2)=") >= 0 || this.line.indexOf("COUPLED-CLUSTER ENERGY E(CCSD) =") >= 0 || this.line.indexOf("COUPLED-CLUSTER ENERGY E(   CCSD(T)) =") >= 0) {
this.readEnergy();
}if (this.line.indexOf("BASIS OPTIONS") >= 0) {
this.readBasisInfo();
return true;
}if (this.line.indexOf("$CONTRL OPTIONS") >= 0) {
this.readControlInfo();
return true;
}if (this.line.indexOf("ATOMIC BASIS SET") >= 0) {
this.readGaussianBasis("SHELL TYPE", "TOTAL");
return false;
}if ((isBohr = this.line.indexOf("COORDINATES (BOHR)") >= 0) || this.line.indexOf("COORDINATES OF ALL ATOMS ARE (ANGS)") >= 0) {
if (!this.doGetModel(++this.modelNumber, null)) return this.checkLastModel();
this.atomNames =  new JU.Lst();
if (isBohr) this.readAtomsInBohrCoordinates();
 else this.readAtomsInAngstromCoordinates();
return true;
}if (!this.doProcessLines) return true;
if (this.line.indexOf("FREQUENCIES IN CM") >= 0) {
this.readFrequencies();
return true;
}if (this.line.indexOf("SUMMARY OF THE EFFECTIVE FRAGMENT") >= 0) {
this.readEFPInBohrCoordinates();
return false;
}if (this.line.indexOf("  TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS") >= 0) {
this.readPartialCharges();
return false;
}if (this.line.indexOf("ELECTROSTATIC MOMENTS") >= 0) {
this.readDipoleMoment();
return true;
}if (this.line.indexOf("- ALPHA SET -") >= 0) this.alphaBeta = "alpha";
 else if (this.line.indexOf("- BETA SET -") >= 0) this.alphaBeta = "beta";
 else if (this.line.indexOf("  EIGENVECTORS") >= 0 || this.line.indexOf("  INITIAL GUESS ORBITALS") >= 0 || this.line.indexOf("  MCSCF OPTIMIZED ORBITALS") >= 0 || this.line.indexOf("  MCSCF NATURAL ORBITALS") >= 0 || this.line.indexOf("  MOLECULAR ORBITALS") >= 0 && this.line.indexOf("  MOLECULAR ORBITALS LOCALIZED BY THE POPULATION METHOD") < 0) {
if (!this.filterMO()) return true;
this.readMolecularOrbitals(1);
return false;
}if (this.line.indexOf("EDMISTON-RUEDENBERG ENERGY LOCALIZED ORBITALS") >= 0 || this.line.indexOf("  THE PIPEK-MEZEY POPULATION LOCALIZED ORBITALS ARE") >= 0) {
if (!this.filterMO()) return true;
this.readMolecularOrbitals(0);
return false;
}if (this.line.indexOf("  NATURAL ORBITALS IN ATOMIC ORBITAL BASIS") >= 0) {
if (!this.filterMO()) return true;
this.readMolecularOrbitals(2);
return false;
}return this.checkNboLine();
});
Clazz.defineMethod(c$, "readInputDeck", 
function(){
this.readLines(2);
this.asc.newAtomSet();
while (this.rd().indexOf("$END") < 0) {
var tokens = this.getTokens();
if (tokens.length > 4) this.addAtomXYZSymName(tokens, 2, tokens[0], null).elementNumber = this.parseIntStr(tokens[1]);
}
return (this.continuing = false);
});
Clazz.defineMethod(c$, "readMolecularOrbitals", 
function(headerType){
this.setCalculationType();
Clazz.superCall(this, J.adapter.readers.quantum.GamessUSReader, "readMolecularOrbitals", [headerType]);
}, "~N");
Clazz.defineMethod(c$, "readEFPInBohrCoordinates", 
function(){
var acInFirstModel = this.asc.ac;
this.discardLinesUntilContains("MULTIPOLE COORDINATES");
this.rd();
this.rd();
while (this.rd() != null && this.line.length >= 72) {
var atomName = this.line.substring(1, 2);
if (atomName.charAt(0) == 'Z') atomName = this.line.substring(2, 3);
 else if (this.parseFloatRange(this.line, 67, 73) == 0) continue;
var x = this.parseFloatRange(this.line, 8, 25);
var y = this.parseFloatRange(this.line, 25, 40);
var z = this.parseFloatRange(this.line, 40, 56);
if (Float.isNaN(x) || Float.isNaN(y) || Float.isNaN(z)) break;
var atom = this.asc.addNewAtom();
atom.atomName = atomName + (++acInFirstModel);
this.setAtomCoordXYZ(atom, x * 0.5291772, y * 0.5291772, z * 0.5291772);
this.atomNames.addLast(atomName);
}
});
Clazz.overrideMethod(c$, "readAtomsInBohrCoordinates", 
function(){
this.rd();
var atomName;
this.asc.newAtomSet();
var n = 0;
while (this.rd() != null && (atomName = this.parseTokenRange(this.line, 1, 11)) != null) {
var x = this.parseFloatRange(this.line, 17, 37);
var y = this.parseFloatRange(this.line, 37, 57);
var z = this.parseFloatRange(this.line, 57, 77);
if (Float.isNaN(x) || Float.isNaN(y) || Float.isNaN(z)) break;
var atom = this.asc.addNewAtom();
this.setAtomCoordXYZ(atom, x * 0.5291772, y * 0.5291772, z * 0.5291772);
var atomicNumber = this.parseIntRange(this.line, 11, 14);
atom.elementSymbol = J.adapter.smarter.AtomSetCollectionReader.getElementSymbol(atomicNumber);
this.setAtom(atom, atomicNumber, atom.elementSymbol + (++n), atomName);
}
});
Clazz.defineMethod(c$, "readAtomsInAngstromCoordinates", 
function(){
this.rd();
this.rd();
var atomName;
this.asc.newAtomSet();
var n = 0;
while (this.rd() != null && (atomName = this.parseTokenRange(this.line, 1, 11)) != null) {
var x = this.parseFloatRange(this.line, 16, 31);
var y = this.parseFloatRange(this.line, 31, 46);
var z = this.parseFloatRange(this.line, 46, 61);
if (Float.isNaN(x) || Float.isNaN(y) || Float.isNaN(z)) break;
var atom = this.asc.addNewAtom();
this.setAtomCoordXYZ(atom, x, y, z);
var atomicNumber = this.parseIntRange(this.line, 11, 14);
atom.elementSymbol = J.adapter.smarter.AtomSetCollectionReader.getElementSymbol(atomicNumber);
this.setAtom(atom, atomicNumber, atom.elementSymbol + (++n), atomName);
}
if (this.line.indexOf("COORDINATES OF FRAGMENT MULTIPOLE CENTERS (ANGS)") >= 0) {
this.rd();
this.rd();
this.rd();
while (this.rd() != null && (atomName = this.parseTokenRange(this.line, 1, 2)) != null) {
if (this.parseTokenRange(this.line, 1, 2).equals("Z")) atomName = this.parseTokenRange(this.line, 2, 3);
 else if (this.parseTokenRange(this.line, 1, 9).equals("FRAGNAME")) continue;
 else atomName = this.parseTokenRange(this.line, 1, 2);
var x = this.parseFloatRange(this.line, 16, 31);
var y = this.parseFloatRange(this.line, 31, 46);
var z = this.parseFloatRange(this.line, 46, 61);
if (Float.isNaN(x) || Float.isNaN(y) || Float.isNaN(z)) break;
var atom = this.asc.addNewAtom();
atom.atomName = atomName + (++n);
this.setAtomCoordXYZ(atom, x, y, z);
this.atomNames.addLast(atomName);
}
}});
Clazz.overrideMethod(c$, "fixShellTag", 
function(tag){
return tag;
}, "~S");
Clazz.defineMethod(c$, "readPartialCharges", 
function(){
var tokens = null;
var searchstr = (this.lowdenCharges ? "LOW.POP." : "MULL.POP.");
while (this.rd() != null && ("".equals(this.line.trim()) || this.line.indexOf("ATOM") >= 0)) {
tokens = this.getTokens();
}
var poploc = 0;
for (; ++poploc < tokens.length; ) if (searchstr.equals(tokens[poploc])) break;

if (++poploc >= tokens.length || !"CHARGE".equals(tokens[poploc++])) return;
var atoms = this.asc.atoms;
var startAtom = this.asc.getLastAtomSetAtomIndex();
var endAtom = this.asc.ac;
for (var i = startAtom; i < endAtom && this.rd() != null; ++i) atoms[i].partialCharge = this.parseFloatStr(JU.PT.getTokens(this.prevline)[poploc]);

});
Clazz.defineMethod(c$, "readDipoleMoment", 
function(){
var tokens = null;
this.rd();
while (this.line != null && ("".equals(this.line.trim()) || this.line.indexOf("DX") < 0)) {
this.rd();
}
tokens = this.getTokens();
if (tokens.length != 5) return;
if ("DX".equals(tokens[0]) && "DY".equals(tokens[1]) && "DZ".equals(tokens[2])) {
tokens = JU.PT.getTokens(this.rd());
var dipole = JU.V3.new3(this.parseFloatStr(tokens[0]), this.parseFloatStr(tokens[1]), this.parseFloatStr(tokens[2]));
JU.Logger.info("Molecular dipole for model " + this.asc.atomSetCount + " = " + dipole);
this.asc.setCurrentModelInfo("dipole", dipole);
}});
});
;//5.0.1-v2 Tue Jul 23 17:25:20 CDT 2024
