Clazz.declarePackage("J.adapter.readers.xtal");
Clazz.load(["J.adapter.smarter.AtomSetCollectionReader"], "J.adapter.readers.xtal.SiestaReader", ["java.util.Hashtable", "JU.PT"], function(){
var c$ = Clazz.decorateAsClass(function(){
this.noAtoms = 0;
this.acfUnits = "bohr";
this.tokens = null;
this.STATE_UNKNOWN = 0;
this.STATE_INPUT = 1;
this.STATE_OUTPUT = 2;
this.state = 0;
this.acfFactor = 0;
this.htSpecies = null;
this.unitCellVectors = null;
this.unitCellParamsS = null;
this.latticeConstant = 1;
this.latticeUnits = null;
Clazz.instantialize(this, arguments);}, J.adapter.readers.xtal, "SiestaReader", J.adapter.smarter.AtomSetCollectionReader);
Clazz.overrideMethod(c$, "initializeReader", 
function(){
this.doApplySymmetry = true;
});
Clazz.overrideMethod(c$, "checkLine", 
function(){
if (this.line.length == 0 || this.line.charAt(0) == '#' || this.line.indexOf(' ') < 0) return true;
switch (this.state) {
case 0:
if (this.line.indexOf("Dump of input data file") >= 0) {
this.state = 1;
return true;
}this.tokens = this.getTokens();
if (this.fixToken(0).equals("numberofspecies")) {
this.state = 1;
return false;
}return true;
case 1:
if (this.line.indexOf("End of input data file") >= 0) {
this.state = 2;
return true;
}this.tokens = this.getTokens();
if (this.tokens[0].equals("%block")) {
this.readBlock(this.fixToken(1));
} else {
this.readValue(this.fixToken(0));
}return true;
}
if (this.line.contains("outcoor: Atomic coordinates")) {
if (this.doGetModel(++this.modelNumber, null)) this.readAtomsCartGeomThenCell();
return true;
}return true;
});
Clazz.defineMethod(c$, "readValue", 
function(key){
if (key.equals("latticeconstant")) {
this.setCell("latticeconstant");
} else if (key.equals("atomiccoordinatesformat")) {
this.readAtomicCoordinatesFormat();
}}, "~S");
Clazz.defineMethod(c$, "readBlock", 
function(key){
if (key.equals("latticevectors") || key.equals("latticeparameters")) return this.setCell(key);
if (key.equals("chemicalspecieslabel")) return this.readSpecies();
if (key.equals("atomiccoordinatesandatomicspecies")) {
if (!this.doGetModel(++this.modelNumber, null)) {
this.skipModel();
return false;
}return this.readAtoms();
}this.discardLinesUntilContains("%endblock");
return true;
}, "~S");
Clazz.defineMethod(c$, "readSpecies", 
function(){
this.htSpecies =  new java.util.Hashtable();
while (this.rdSiesta().indexOf("%") < 0) {
this.tokens = this.getTokens();
this.htSpecies.put(this.tokens[0], this.tokens);
}
return false;
});
Clazz.defineMethod(c$, "fixToken", 
function(i){
return JU.PT.replaceAllCharacters(this.tokens[i], "_.-", "").toLowerCase();
}, "~N");
Clazz.defineMethod(c$, "rdSiesta", 
function(){
var s = this.rd();
var pt = s.indexOf("#");
return (pt < 0 ? s : s.substring(pt)).trim();
});
Clazz.defineMethod(c$, "getACFValue", 
function(v){
if (this.acfFactor == 0) {
var isScaledCartesian = (this.acfUnits === "scaledcartesian");
if (isScaledCartesian) this.acfUnits = this.latticeUnits;
this.acfUnits = JU.PT.rep(this.acfUnits, "notscaledcartesian", "");
switch ((this.acfUnits.charAt(0)).charCodeAt(0)) {
default:
case 98:
this.setFractionalCoordinates(isScaledCartesian);
this.acfFactor = (1.8897268777743552);
break;
case 109:
this.setFractionalCoordinates(isScaledCartesian);
this.acfFactor = (1.0E-10);
break;
case 110:
this.setFractionalCoordinates(isScaledCartesian);
this.acfFactor = (0.1);
break;
case 97:
this.setFractionalCoordinates(isScaledCartesian);
this.acfFactor = 1;
break;
case 102:
case 115:
this.setFractionalCoordinates(true);
this.acfFactor = 1;
break;
}
if (isScaledCartesian) {
this.acfFactor /= this.latticeConstant;
this.setFractionalCoordinates(true);
}}return (this.acfFactor * v);
}, "~N");
Clazz.defineMethod(c$, "readAtomicCoordinatesFormat", 
function(){
this.acfUnits = this.tokens[1].toLowerCase().intern();
});
Clazz.defineMethod(c$, "skipModel", 
function(){
this.discardLinesUntilContains("%endblock AtomicCoordinatesAndAtomicSpecies");
});
Clazz.defineMethod(c$, "setCell", 
function(key){
if (key.equals("latticevectors")) {
this.unitCellVectors =  Clazz.newFloatArray (9, 0);
this.fillFloatArray(null, 0, this.unitCellVectors);
} else if (key.equals("latticeconstant")) {
var tokens = this.getTokens();
this.latticeConstant = this.parseFloatStr(tokens[1]);
this.latticeUnits = tokens[2].toLowerCase();
} else if (key.equals("latticeparameters")) {
this.unitCellParamsS =  Clazz.newFloatArray (6, 0);
this.fillFloatArray(this.line.substring(this.line.indexOf("ters") + 4), 0, this.unitCellParamsS);
}return true;
}, "~S");
Clazz.defineMethod(c$, "readAtoms", 
function(){
this.newAtomSet();
if (this.unitCellVectors != null) {
this.addExplicitLatticeVector(0, this.unitCellVectors, 0);
this.addExplicitLatticeVector(1, this.unitCellVectors, 3);
this.addExplicitLatticeVector(2, this.unitCellVectors, 6);
} else if (this.unitCellParamsS != null) {
this.setUnitCell(this.unitCellParamsS[0] * this.latticeConstant, this.unitCellParamsS[1] * this.latticeConstant, this.unitCellParamsS[2] * this.latticeConstant, this.unitCellParamsS[3], this.unitCellParamsS[4], this.unitCellParamsS[5]);
}while (this.rdSiesta() != null && this.line.indexOf("%endblock Atomic") < 0) {
var tokens = this.getTokens();
var species = (this.htSpecies == null ?  Clazz.newArray(-1, [null, null, tokens[4]]) : this.htSpecies.get(tokens[3]));
var name = species[2];
var sym = (species[1] == null ? name : J.adapter.smarter.AtomSetCollectionReader.getElementSymbol(this.parseIntStr(species[1])));
this.addAtomXYZSymName(tokens, 0, sym, name);
}
this.noAtoms = this.asc.ac;
return true;
});
Clazz.defineMethod(c$, "setAtomCoordXYZ", 
function(atom, x, y, z){
Clazz.superCall(this, J.adapter.readers.xtal.SiestaReader, "setAtomCoordXYZ", [atom, this.getACFValue(x), this.getACFValue(y), this.getACFValue(z)]);
}, "J.adapter.smarter.Atom,~N,~N,~N");
Clazz.defineMethod(c$, "newAtomSet", 
function(){
this.applySymmetryAndSetTrajectory();
this.asc.newAtomSet();
this.setSpaceGroupName("P1");
this.setFractionalCoordinates(false);
});
Clazz.defineMethod(c$, "readAtomsCartGeomThenCell", 
function(){
this.readLines(1);
this.newAtomSet();
var atom0 = this.asc.ac;
for (var i = 0; i < this.noAtoms; i++) {
var tokens = this.getTokens();
var atom = this.asc.addNewAtom();
atom.atomName = tokens[4];
var x = this.parseFloatStr(tokens[0]);
var y = this.parseFloatStr(tokens[1]);
var z = this.parseFloatStr(tokens[2]);
atom.set(x, y, z);
this.rdSiesta();
}
this.discardLinesUntilContains("outcell: Unit cell vectors");
this.setCell("vectors");
var atoms = this.asc.atoms;
var ac = this.asc.ac;
for (var i = atom0; i < ac; i++) this.setAtomCoord(atoms[i]);

this.discardLinesUntilContains("siesta: E_KS(eV) = ");
var tokens = this.getTokens();
var energy = Double.$valueOf(Double.parseDouble(tokens[3]));
this.asc.setAtomSetEnergy("" + energy, energy.floatValue());
this.asc.setCurrentModelInfo("Energy", energy);
this.asc.setInfo("Energy", energy);
this.asc.setAtomSetName("Energy = " + energy + " eV");
});
});
;//5.0.1-v2 Mon Mar 04 12:59:58 CST 2024
