Clazz.declarePackage("J.adapter.readers.quantum");
Clazz.load(["J.adapter.readers.quantum.MopacSlaterReader"], "J.adapter.readers.quantum.GamessReader", ["java.util.Hashtable", "JU.AU", "$.Lst", "$.PT", "J.adapter.readers.quantum.BasisFunctionReader", "JU.Logger"], function(){
var c$ = Clazz.decorateAsClass(function(){
this.atomNames = null;
this.calcOptions = null;
this.isTypeSet = false;
Clazz.instantialize(this, arguments);}, J.adapter.readers.quantum, "GamessReader", J.adapter.readers.quantum.MopacSlaterReader);
Clazz.defineMethod(c$, "initializeReader", 
function(){
this.allowMopacDCoef = false;
Clazz.superCall(this, J.adapter.readers.quantum.GamessReader, "initializeReader", []);
});
Clazz.defineMethod(c$, "setAtom", 
function(atom, atomicNumber, name, id){
atom.elementNumber = atomicNumber;
atom.atomName = name;
this.atomNames.addLast(id == null ? name : id);
}, "J.adapter.smarter.Atom,~N,~S,~S");
Clazz.defineMethod(c$, "readEnergy", 
function(){
var searchTerm = "ENERGY";
var energyToken = 2;
var energyType = "ENERGY";
if (this.line.indexOf("E(MP2)") > 0) {
searchTerm = "E(MP2)=";
energyType = "MP2";
energyToken = 1;
} else if (this.line.indexOf("E(CCSD)") > 0) {
searchTerm = "E(CCSD)";
energyType = "CCSD";
energyToken = 2;
} else if (this.line.indexOf("E(   CCSD(T))") > 0) {
searchTerm = "E(   CCSD(T))";
energyType = "CCSD(T)";
energyToken = 3;
}var tokens = JU.PT.getTokens(this.line.substring(this.line.indexOf(searchTerm)));
if (tokens.length < energyToken + 1) return;
var strEnergy = tokens[energyToken];
var e = this.parseFloatStr(strEnergy);
if (!Float.isNaN(e)) {
this.asc.setAtomSetEnergy(strEnergy, e);
this.asc.setCurrentModelInfo("EnergyType", energyType);
if (!energyType.equals("ENERGY")) this.appendLoadNote("GamessReader Energy type " + energyType);
}});
Clazz.defineMethod(c$, "readGaussianBasis", 
function(initiator, terminator){
var gdata =  new JU.Lst();
this.gaussianCount = 0;
var nGaussians = 0;
this.shellCount = 0;
var thisShell = "0";
var tokens;
this.discardLinesUntilContains(initiator);
this.rd();
var slater = null;
var shellsByAtomType =  new java.util.Hashtable();
var slatersByAtomType =  new JU.Lst();
var atomType = null;
while (this.rd() != null && this.line.indexOf(terminator) < 0) {
if (this.line.indexOf("(") >= 0) this.line = J.adapter.readers.quantum.GamessReader.fixBasisLine(this.line);
tokens = this.getTokens();
switch (tokens.length) {
case 1:
if (atomType != null) {
if (slater != null) {
slater[2] = nGaussians;
slatersByAtomType.addLast(slater);
slater = null;
}shellsByAtomType.put(atomType, slatersByAtomType);
}slatersByAtomType =  new JU.Lst();
atomType = tokens[0];
break;
case 0:
break;
default:
if (!tokens[0].equals(thisShell)) {
if (slater != null) {
slater[2] = nGaussians;
slatersByAtomType.addLast(slater);
}thisShell = tokens[0];
this.shellCount++;
slater =  Clazz.newIntArray(-1, [J.adapter.readers.quantum.BasisFunctionReader.getQuantumShellTagID(this.fixShellTag(tokens[1])), this.gaussianCount, 0]);
nGaussians = 0;
}++nGaussians;
++this.gaussianCount;
gdata.addLast(tokens);
}
}
if (slater != null) {
slater[2] = nGaussians;
slatersByAtomType.addLast(slater);
}if (atomType != null) shellsByAtomType.put(atomType, slatersByAtomType);
this.gaussians = JU.AU.newFloat2(this.gaussianCount);
for (var i = 0; i < this.gaussianCount; i++) {
tokens = gdata.get(i);
this.gaussians[i] =  Clazz.newFloatArray (tokens.length - 3, 0);
for (var j = 3; j < tokens.length; j++) this.gaussians[i][j - 3] = this.parseFloatStr(tokens[j]);

}
var ac = this.atomNames.size();
if (this.shells == null && ac > 0) {
this.shells =  new JU.Lst();
for (var i = 0; i < ac; i++) {
atomType = this.atomNames.get(i);
var slaters = shellsByAtomType.get(atomType);
if (slaters == null) {
JU.Logger.error("slater for atom " + i + " atomType " + atomType + " was not found in listing. Ignoring molecular orbitals");
return;
}for (var j = 0; j < slaters.size(); j++) {
slater = slaters.get(j);
this.shells.addLast( Clazz.newIntArray(-1, [i + 1, slater[0], slater[1] + 1, slater[2]]));
}
}
}if (this.debugging) {
JU.Logger.debug(this.shellCount + " slater shells read");
JU.Logger.debug(this.gaussianCount + " gaussian primitives read");
}}, "~S,~S");
Clazz.defineMethod(c$, "readFrequencies", 
function(){
this.discardLinesUntilContains("FREQUENCY:");
var haveFreq = false;
while (this.line != null && this.line.indexOf("FREQUENCY:") >= 0) {
var frequencyCount = 0;
var tokens = this.getTokens();
var frequencies =  Clazz.newFloatArray (tokens.length, 0);
for (var i = 0; i < tokens.length; i++) {
var frequency = this.parseFloatStr(tokens[i]);
if (tokens[i].equals("I")) frequencies[frequencyCount - 1] = -frequencies[frequencyCount - 1];
if (Float.isNaN(frequency)) continue;
frequencies[frequencyCount++] = frequency;
if (this.debugging) {
JU.Logger.debug((this.vibrationNumber + 1) + " frequency=" + frequency);
}}
var red_masses = null;
var intensities = null;
this.rd();
if (this.line.indexOf("MASS") >= 0) {
red_masses = this.getTokens();
this.rd();
}if (this.line.indexOf("INTENS") >= 0) {
intensities = this.getTokens();
}var ac = this.asc.getLastAtomSetAtomCount();
var iAtom0 = this.asc.ac;
var ignore =  Clazz.newBooleanArray(frequencyCount, false);
for (var i = 0; i < frequencyCount; i++) {
ignore[i] = !this.doGetVibration(++this.vibrationNumber);
if (ignore[i]) continue;
if (haveFreq) {
this.asc.cloneLastAtomSet();
} else {
haveFreq = true;
iAtom0 -= ac;
}this.asc.setAtomSetFrequency(this.vibrationNumber, null, null, "" + frequencies[i], null);
if (red_masses != null) this.asc.setAtomSetModelProperty("ReducedMass", red_masses[red_masses.length - frequencyCount + i] + " AMU");
if (intensities != null) this.asc.setAtomSetModelProperty("IRIntensity", intensities[intensities.length - frequencyCount + i] + " D^2/AMU-Angstrom^2");
}
this.discardLinesUntilBlank();
this.fillFrequencyData(iAtom0, ac, ac, ignore, false, 20, 12, null, 0, null);
this.readLines(13);
}
});
c$.fixBasisLine = Clazz.defineMethod(c$, "fixBasisLine", 
function(line){
var pt;
var pt1;
line = line.$replace(')', ' ');
while ((pt = line.indexOf("(")) >= 0) {
pt1 = pt;
while (line.charAt(--pt1) == ' ') {
}
while (line.charAt(--pt1) != ' ') {
}
line = line.substring(0, ++pt1) + line.substring(pt + 1);
}
return line;
}, "~S");
Clazz.defineMethod(c$, "setCalculationType", 
function(){
if (this.calcOptions == null || this.isTypeSet) return;
this.isTypeSet = true;
var SCFtype = this.calcOptions.get("contrl_options_SCFTYP");
var Runtype = this.calcOptions.get("contrl_options_RUNTYP");
var igauss = this.calcOptions.get("basis_options_IGAUSS");
var gbasis = this.calcOptions.get("basis_options_GBASIS");
if (gbasis != null && "AM1  MNDO PM3  PM6  PM7  RM1".indexOf(gbasis) >= 0) {
this.mopacBasis = J.adapter.readers.quantum.MopacSlaterReader.getMopacAtomZetaSPD(gbasis);
this.getSlaters();
this.calculationType = gbasis;
} else {
var DFunc = !"0".equals(this.calcOptions.get("basis_options_NDFUNC"));
var PFunc = !"0".equals(this.calcOptions.get("basis_options_NPFUNC"));
var FFunc = !"0".equals(this.calcOptions.get("basis_options_NFFUNC"));
var DFTtype = this.calcOptions.get("contrl_options_DFTTYP");
var perturb = this.parseIntStr(this.calcOptions.get("contrl_options_MPLEVL"));
var CItype = this.calcOptions.get("contrl_options_CITYP");
var CCtype = this.calcOptions.get("contrl_options_CCTYP");
if (igauss == null && SCFtype == null) return;
if (this.calculationType.equals("?")) this.calculationType = "";
if (igauss != null) {
if ("0".equals(igauss)) {
var recognized = false;
if (this.calculationType.length > 0) this.calculationType += " ";
if (gbasis.startsWith("ACC")) this.calculationType += "aug-cc-p";
if (gbasis.startsWith("CC")) this.calculationType += "cc-p";
if ((gbasis.startsWith("ACC") || gbasis.startsWith("CC")) && gbasis.endsWith("C")) this.calculationType += "C";
if (gbasis.indexOf("CCD") >= 0) {
this.calculationType += "VDZ";
recognized = true;
}if (gbasis.indexOf("CCT") >= 0) {
this.calculationType += "VTZ";
recognized = true;
}if (gbasis.indexOf("CCQ") >= 0) {
this.calculationType += "VQZ";
recognized = true;
}if (gbasis.indexOf("CC5") >= 0) {
this.calculationType += "V5Z";
recognized = true;
}if (gbasis.indexOf("CC6") >= 0) {
this.calculationType += "V6Z";
recognized = true;
}if (!recognized) this.calculationType += gbasis;
} else {
if (this.calculationType.length > 0) this.calculationType += " ";
this.calculationType += igauss + "-" + JU.PT.rep(gbasis, "N", "");
if ("T".equals(this.calcOptions.get("basis_options_DIFFSP"))) {
if ("T".equals(this.calcOptions.get("basis_options_DIFFS"))) this.calculationType += "+";
this.calculationType += "+";
}this.calculationType += "G";
if (DFunc || PFunc || FFunc) {
this.calculationType += "(";
if (FFunc) {
this.calculationType += "f";
if (DFunc || PFunc) this.calculationType += ",";
}if (DFunc) {
this.calculationType += "d";
if (PFunc) this.calculationType += ",";
}if (PFunc) this.calculationType += "p";
this.calculationType += ")";
}}if (DFTtype != null && DFTtype.indexOf("NONE") < 0) {
if (this.calculationType.length > 0) this.calculationType += " ";
this.calculationType += DFTtype;
}if (CItype != null && CItype.indexOf("NONE") < 0) {
if (this.calculationType.length > 0) this.calculationType += " ";
this.calculationType += CItype;
}if (CCtype != null && CCtype.indexOf("NONE") < 0) {
if (this.calculationType.length > 0) this.calculationType += " ";
this.calculationType += CCtype;
}if (perturb > 0) {
if (this.calculationType.length > 0) this.calculationType += " ";
this.calculationType += "MP" + perturb;
}if (SCFtype != null) {
if (this.calculationType.length > 0) this.calculationType += " ";
this.calculationType += SCFtype + " " + Runtype;
}}}});
Clazz.defineMethod(c$, "readControlInfo", 
function(){
this.readCalculationInfo("contrl_options_");
});
Clazz.defineMethod(c$, "readBasisInfo", 
function(){
this.readCalculationInfo("basis_options_");
});
Clazz.defineMethod(c$, "readCalculationInfo", 
function(type){
if (this.calcOptions == null) {
this.calcOptions =  new java.util.Hashtable();
this.asc.setInfo("calculationOptions", this.calcOptions);
}while (this.rd() != null && (this.line = this.line.trim()).length > 0) {
if (this.line.indexOf("=") < 0) continue;
var tokens = JU.PT.getTokens(JU.PT.rep(this.line, "=", " = ") + " ?");
for (var i = 0; i < tokens.length; i++) {
if (!tokens[i].equals("=")) continue;
try {
var key = type + tokens[i - 1];
var value = (key.equals("basis_options_SPLIT3") ? tokens[++i] + " " + tokens[++i] + " " + tokens[++i] : tokens[++i]);
if (this.debugging) JU.Logger.debug(key + " = " + value);
this.calcOptions.put(key, value);
} catch (e) {
if (Clazz.exceptionOf(e, Exception)){
} else {
throw e;
}
}
}
}
}, "~S");
});
;//5.0.1-v2 Mon Mar 04 12:59:58 CST 2024
