Clazz.declarePackage("J.adapter.readers.xtal");
Clazz.load(["J.adapter.smarter.AtomSetCollectionReader", "java.util.Hashtable", "JU.Lst", "$.SB"], "J.adapter.readers.xtal.MagresReader", ["JU.PT", "J.adapter.smarter.Atom", "JU.Escape", "$.Logger", "$.Tensor"], function(){
var c$ = Clazz.decorateAsClass(function(){
this.currentBlock = -1;
this.cellParams = null;
this.magresUnits = null;
this.interactionTensors = null;
this.header = null;
Clazz.instantialize(this, arguments);}, J.adapter.readers.xtal, "MagresReader", J.adapter.smarter.AtomSetCollectionReader);
Clazz.prepareFields (c$, function(){
this.magresUnits =  new java.util.Hashtable();
this.interactionTensors =  new JU.Lst();
this.header =  new JU.SB();
});
Clazz.overrideMethod(c$, "initializeReader", 
function(){
this.setFractionalCoordinates(false);
this.ignoreFileSpaceGroupName = true;
});
Clazz.overrideMethod(c$, "finalizeSubclassReader", 
function(){
this.asc.setInfo("fileHeader", this.header.toString());
this.finalizeReaderASCR();
if (this.interactionTensors.size() > 0) this.asc.setCurrentModelInfo("interactionTensors", this.interactionTensors);
});
Clazz.overrideMethod(c$, "checkLine", 
function(){
if (!this.trimLine()) return true;
switch (this.checkBlock()) {
case 0:
this.header.append(this.line).append("\n");
this.appendLoadNote(this.line);
break;
case 1:
if (this.cellParams == null && this.line.startsWith("lattice")) return this.readCellParams();
if (this.line.startsWith("symmetry")) return this.readSymmetry();
if (this.line.startsWith("units")) return this.setUnits(false);
if (this.line.startsWith("atom")) return this.readAtom();
break;
case 2:
if (this.line.startsWith("units")) return this.setUnits(true);
return this.readTensor();
}
return true;
});
Clazz.defineMethod(c$, "trimLine", 
function(){
var pt = this.line.indexOf("#");
if (pt >= 0) this.line = this.line.substring(0, pt);
this.line = this.line.trim();
return (this.line.length > 0);
});
Clazz.defineMethod(c$, "checkBlock", 
function(){
if (!(this.line.startsWith("<") && this.line.endsWith(">")) && !(this.line.startsWith("[") && this.line.endsWith("]"))) return this.currentBlock;
this.line = JU.PT.rep(this.line, "<", "[");
this.line = JU.PT.rep(this.line, ">", "]");
switch (Clazz.doubleToInt(("...............[calculation]..[/calculation].[atoms]........[/atoms].......[magres].......[/magres]......").indexOf(this.line + ".") / 15)) {
case 0:
JU.Logger.info("block indicator ignored: " + this.line);
break;
case 1:
if (this.currentBlock == -1) this.currentBlock = 0;
break;
case 2:
if (this.currentBlock == 0) this.currentBlock = -1;
break;
case 3:
if (this.currentBlock == -1) {
this.currentBlock = 1;
this.asc.newAtomSet();
this.magresUnits =  new java.util.Hashtable();
}break;
case 4:
if (this.currentBlock == 1) this.currentBlock = -1;
break;
case 5:
if (this.currentBlock == -1) {
this.currentBlock = 2;
this.magresUnits =  new java.util.Hashtable();
this.asc.setCurrentModelInfo("magresUnits", this.magresUnits);
}break;
case 6:
if (this.currentBlock == 2) this.currentBlock = -1;
break;
}
return -2;
});
Clazz.defineMethod(c$, "setUnits", 
function(isMagresBlock){
var tokens = this.getTokens();
var id = tokens[1];
if (isMagresBlock) this.appendLoadNote("Ellipsoid set " + JU.PT.esc(id) + ": " + (id.startsWith("ms") ? "Magnetic Shielding" : id.startsWith("efg") ? "Electric Field Gradient" : id.startsWith("isc") ? "J-Coupling" : "?"));
this.magresUnits.put(id, tokens[2]);
return true;
}, "~B");
Clazz.defineMethod(c$, "readSymmetry", 
function(){
this.setSymmetryOperator(this.getTokens()[1]);
return true;
});
Clazz.defineMethod(c$, "readCellParams", 
function(){
var tokens = this.getTokens();
this.cellParams =  Clazz.newFloatArray (/*org.eclipse.jdt.core.dom.NumberLiteral*/9, 0);
for (var i = 0; i < 9; i++) this.cellParams[i] = this.parseFloatStr(tokens[i + 1]);

this.addExplicitLatticeVector(0, this.cellParams, 0);
this.addExplicitLatticeVector(1, this.cellParams, 3);
this.addExplicitLatticeVector(2, this.cellParams, 6);
this.setSpaceGroupName("P1");
return true;
});
Clazz.defineMethod(c$, "readAtom", 
function(){
var units = this.magresUnits.get("atom");
if (units == null) return true;
var f = (units.startsWith("A") ? 1 : 0.5291772);
var tokens = this.getTokens();
var atom =  new J.adapter.smarter.Atom();
var pt = 1;
atom.elementSymbol = tokens[pt++];
atom.atomName = J.adapter.readers.xtal.MagresReader.getAtomName(tokens[pt++], tokens[pt++]);
this.asc.addAtomWithMappedName(atom);
var x = this.parseFloatStr(tokens[pt++]) * f;
var y = this.parseFloatStr(tokens[pt++]) * f;
var z = this.parseFloatStr(tokens[pt++]) * f;
atom.set(x, y, z);
this.setAtomCoord(atom);
return true;
});
c$.getAtomName = Clazz.defineMethod(c$, "getAtomName", 
function(name, index){
return name + "_" + index;
}, "~S,~S");
Clazz.defineMethod(c$, "readTensor", 
function(){
var tokens = this.getTokens();
var type = tokens[0];
var units = this.magresUnits.get(type);
if (units == null) {
JU.Logger.warn(type + " ignored; no units defined; line: " + this.line);
return true;
}var isIsc = type.startsWith("isc");
if (tokens.length == 10) {
this.magresUnits.remove(type);
var data =  Clazz.newFloatArray (/*org.eclipse.jdt.core.dom.NumberLiteral*/9, 0);
for (var i = 0; i < 9; ) data[i] = this.parseFloatStr(tokens[++i]);

JU.Logger.info("Magres reader creating magres_" + type + ": " + JU.Escape.eAF(data));
this.asc.setCurrentModelInfo("magres_" + type, data);
}var atomName1 = J.adapter.readers.xtal.MagresReader.getAtomName(tokens[1], tokens[2]);
var pt = 3;
var atomName2 = (isIsc ? J.adapter.readers.xtal.MagresReader.getAtomName(tokens[pt++], tokens[pt++]) : null);
if (atomName1.equals(atomName2)) {
JU.Logger.warn(type + " ignored; atom1 == atom2 for " + atomName1 + " line: " + this.line);
return true;
}var id = atomName1;
if (atomName2 != null) id += "//" + atomName2;
var a =  Clazz.newDoubleArray (/*org.eclipse.jdt.core.dom.NumberLiteral*/3, /*org.eclipse.jdt.core.dom.NumberLiteral*/3, 0);
for (var i = 0; i < 3; i++) for (var j = 0; j < 3; j++) a[i][j] = Double.$valueOf(tokens[pt++]).doubleValue();


var a1 = this.asc.getAtomFromName(atomName1);
if (a1 == null) return true;
var a2 = null;
var t =  new JU.Tensor().setFromAsymmetricTensor(a, type, id);
if (atomName2 == null) {
a1.addTensor(t, null, false);
} else {
a2 = this.asc.getAtomFromName(atomName2);
if (a2 == null) return true;
this.interactionTensors.addLast(t);
}t.setAtomIndexes(a1.index, (a2 == null ? -1 : a2.index));
return true;
});
});
;//5.0.1-v4 Thu Feb 20 12:29:54 CST 2025
