Clazz.declarePackage("J.adapter.readers.simple");
Clazz.load(["J.adapter.smarter.AtomSetCollectionReader", "java.util.Hashtable", "JU.Lst", "$.P3", "$.P4", "$.V3"], "J.adapter.readers.simple.InputReader", ["JU.Measure", "$.PT", "$.Quat", "J.adapter.smarter.Atom", "$.Bond", "J.api.JmolAdapter", "JU.Logger"], function(){
var c$ = Clazz.decorateAsClass(function(){
this.ac = 0;
this.vAtoms = null;
this.atomMap = null;
this.tokens = null;
this.isJmolZformat = false;
this.lineBuffer = null;
this.symbolicMap = null;
this.isMopac = false;
this.isHeader = true;
this.firstLine = true;
this.pt0 = null;
this.v1 = null;
this.v2 = null;
this.plane1 = null;
this.plane2 = null;
Clazz.instantialize(this, arguments);}, J.adapter.readers.simple, "InputReader", J.adapter.smarter.AtomSetCollectionReader);
Clazz.prepareFields (c$, function(){
this.vAtoms =  new JU.Lst();
this.atomMap =  new java.util.Hashtable();
this.lineBuffer =  new JU.Lst();
this.symbolicMap =  new java.util.Hashtable();
this.pt0 =  new JU.P3();
this.v1 =  new JU.V3();
this.v2 =  new JU.V3();
this.plane1 =  new JU.P4();
this.plane2 =  new JU.P4();
});
Clazz.overrideMethod(c$, "checkLine", 
function(){
if (this.firstLine) {
this.firstLine = false;
var tokens = this.getTokens();
if (tokens.length == 3 && this.parseIntStr(tokens[0]) > 0 && this.parseIntStr(tokens[1]) > 0 && this.parseIntStr(tokens[2]) > 0) {
this.readConFile();
return this.continuing = false;
}}this.cleanLine();
if (this.line.length <= 2) this.isHeader = false;
if (this.line.startsWith("#") || this.line.startsWith("*") || this.isMopac && this.isHeader) {
if (this.line.startsWith("#ZMATRIX")) this.isJmolZformat = this.line.toUpperCase().indexOf("GAUSSIAN") < 0 && !(this.isMopac = (this.line.toUpperCase().indexOf("MOPAC") >= 0));
this.checkCurrentLineForScript();
return true;
}if (this.line.indexOf("#") >= 0) this.line = this.line.substring(0, this.line.indexOf("#"));
if (this.line.indexOf(":") >= 0) return true;
if (this.line.contains("$molecule")) {
this.rd();
return this.readBlock("$end");
}if (this.line.startsWith("$")) return true;
if (this.line.contains("%mem")) {
this.discardLinesUntilBlank();
this.discardLinesUntilBlank();
this.rd();
return this.readBlock(null);
}if (this.line.contains("ATOMS cartesian")) {
return this.readBlock("END");
}if (this.line.contains("geometry units angstroms")) {
return this.readBlock("end");
}if (this.line.contains("&zmat")) {
return this.readBlock("&");
}if (this.line.contains("%coords")) {
this.discardLinesUntilContains("coords");
return this.readBlock("end");
}if (this.line.contains("GEOM=PQS")) {
return this.readBlock("BASIS");
}if (this.line.contains("geometry={")) {
this.readLines(2);
return this.readBlock("}");
}this.tokens = this.getTokens();
if (this.tokens.length > 10) return this.readVFI();
switch (this.tokens.length) {
case 1:
if (this.tokens[0].indexOf("=") < 0) {
this.lineBuffer.clear();
break;
}this.tokens = JU.PT.split(this.tokens[0], "=");
case 2:
if (this.parseIntStr(this.line) > 0 && this.parseInt() >= 0) {
this.readCFI();
return (this.continuing = false);
}this.getSymbolic();
return true;
case 10:
if (this.tokens[0].equals("0")) return (this.continuing = false);
if (this.tokens[1].indexOf(".") < 0) return true;
if (this.lineBuffer.size() > 0 && this.lineBuffer.get(this.lineBuffer.size() - 1).length < 8) this.lineBuffer.clear();
break;
}
this.lineBuffer.addLast(this.tokens);
return true;
});
Clazz.defineMethod(c$, "readConFile", 
function(){
this.rd();
var map =  new java.util.Hashtable();
var lstTokens =  new JU.Lst();
var n = 0;
while (this.rd() != null && this.line.length > 40) {
n++;
var tokens = this.getTokens();
lstTokens.addLast(tokens);
map.put(tokens[1], this.addAtomXYZSymName(tokens, 2, tokens[0], null));
}
for (var i = 0; i < n; i++) {
var tokens = lstTokens.get(i);
var a = map.get(tokens[1]);
for (var j = 6; j < tokens.length; j++) this.asc.addBond( new J.adapter.smarter.Bond(a.index, map.get(tokens[j]).index, 1));

}
});
Clazz.defineMethod(c$, "readCFI", 
function(){
this.tokens = this.getTokens();
var nAtoms = Clazz.floatToInt(this.getValue(0));
var nBonds = Clazz.floatToInt(this.getValue(1));
var map =  new java.util.Hashtable();
for (var i = 0; i < nAtoms; i++) {
this.tokens = JU.PT.getTokens(this.rd());
if (this.tokens[1].equals("0") || this.tokens[1].equals("2")) continue;
var a = this.addAtomXYZSymName(this.tokens, 2, null, null);
a.elementNumber = Clazz.floatToShort(this.getValue(1));
map.put(this.tokens[0], a);
}
var bonds = this.fillFloatArray(null, 0,  Clazz.newFloatArray (nBonds * 2, 0));
var orders = this.fillFloatArray(null, 0,  Clazz.newFloatArray (nBonds, 0));
for (var i = 0, pt = 0; i < nBonds; i++) this.asc.addBond( new J.adapter.smarter.Bond(map.get("" + Clazz.floatToInt(bonds[pt++])).index, map.get("" + Clazz.floatToInt(bonds[pt++])).index, Clazz.floatToInt(orders[i])));

});
Clazz.defineMethod(c$, "readVFI", 
function(){
var map =  new java.util.Hashtable();
var bonds =  new JU.Lst();
while (this.tokens != null && this.tokens.length > 0) {
for (var i = this.tokens.length; --i >= 11; ) bonds.addLast( Clazz.newArray(-1, [this.tokens[3], this.tokens[i]]));

var id = this.tokens[3];
this.tokens = (this.tokens[2].equals("0") ?  Clazz.newArray(-1, [this.tokens[4]]) : this.tokens[1].equals("0") ?  Clazz.newArray(-1, [this.tokens[4], this.tokens[2], this.tokens[5]]) : this.tokens[0].equals("0") ?  Clazz.newArray(-1, [this.tokens[4], this.tokens[2], this.tokens[5], this.tokens[1], this.tokens[7]]) :  Clazz.newArray(-1, [this.tokens[4], this.tokens[2], this.tokens[5], this.tokens[1], this.tokens[7], this.tokens[0], this.tokens[9]]));
var atom = this.getAtom();
map.put(id, atom);
this.tokens = JU.PT.getTokens(this.rd());
}
for (var i = bonds.size(); --i >= 0; ) {
var b = bonds.get(i);
this.asc.addBond( new J.adapter.smarter.Bond(map.get(b[0]).index, map.get(b[1]).index, 1));
}
return (this.continuing = false);
});
Clazz.defineMethod(c$, "readBlock", 
function(strEnd){
this.lineBuffer.clear();
while (this.rd() != null && this.cleanLine() != null && (strEnd == null ? this.line.length > 0 : this.line.indexOf(strEnd) < 0)) this.lineBuffer.addLast(this.getTokens());

return (this.continuing = false);
}, "~S");
Clazz.defineMethod(c$, "cleanLine", 
function(){
this.line = this.line.$replace(',', ' ');
var pt1;
var pt2;
while ((pt1 = this.line.indexOf('(')) >= 0 && (pt2 = this.line.indexOf('(', pt1)) >= 0) this.line = this.line.substring(0, pt1) + " " + this.line.substring(pt2 + 1);

return (this.line = this.line.trim());
});
Clazz.overrideMethod(c$, "finalizeSubclassReader", 
function(){
var firstLine = 0;
for (var i = firstLine; i < this.lineBuffer.size(); i++) if ((this.tokens = this.lineBuffer.get(i)).length > 0) this.getAtom();

this.finalizeReaderASCR();
});
Clazz.defineMethod(c$, "getSymbolic", 
function(){
if (this.symbolicMap.containsKey(this.tokens[0])) return;
var f = this.parseFloatStr(this.tokens[1]);
this.symbolicMap.put(this.tokens[0], Float.$valueOf(f));
JU.Logger.info("symbolic " + this.tokens[0] + " = " + f);
});
Clazz.defineMethod(c$, "getAtom", 
function(){
var atom =  new J.adapter.smarter.Atom();
var element = this.tokens[0];
var i = element.length;
while (--i >= 0 && JU.PT.isDigit(element.charAt(i))) {
}
if (++i == 0) element = J.api.JmolAdapter.getElementSymbol(this.parseIntStr(element));
if (i == 0 || i == element.length) {
atom.atomName = element + (this.ac + 1);
} else {
atom.atomName = element;
element = element.substring(0, i);
}if (this.isMopac && i != this.tokens[0].length) element = this.tokens[0].substring(i) + element;
this.parseAtomTokens(atom, element);
return atom;
});
Clazz.defineMethod(c$, "parseAtomTokens", 
function(atom, element){
this.setElementAndIsotope(atom, element);
if (this.tokens.length > 5 && this.tokens[1].indexOf(".") >= 0) {
var t = this.tokens;
var l = t.length;
this.tokens = (t[l - 3].equals("0") ?  Clazz.newArray(-1, [t[0]]) : t[l - 2].equals("0") ?  Clazz.newArray(-1, [t[0], t[l - 3], t[1]]) : t[l - 1].equals("0") ?  Clazz.newArray(-1, [t[0], t[l - 3], t[1], t[l - 2], t[3]]) :  Clazz.newArray(-1, [t[0], t[l - 3], t[1], t[l - 2], t[3], t[l - 1], t[5]]));
}var ia = this.getAtomIndex(1);
var bondOrder = 0;
switch (this.tokens.length) {
case 8:
case 6:
atom = this.getAtomGeneral(atom, ia, bondOrder = Clazz.floatToInt(this.getValue(this.tokens.length - 1)));
break;
case 5:
if (this.tokens[1].equals("0")) {
atom.set(this.getValue(2), this.getValue(3), this.getValue(4));
break;
}case 7:
atom = this.getAtomGeneral(atom, ia, 0);
break;
case 4:
if (this.getAtomIndex(1) < 0) {
atom.set(this.getValue(1), this.getValue(2), this.getValue(3));
break;
}bondOrder = Clazz.floatToInt(this.getValue(3));
case 3:
if (this.ac != 1 || (ia = this.getAtomIndex(1)) != 0) {
atom = null;
} else {
atom.set(this.getValue(2), 0, 0);
}break;
case 1:
if (this.ac != 0) atom = null;
 else atom.set(0, 0, 0);
break;
default:
atom = null;
}
if (atom == null) throw  new Exception("bad Z-Matrix line");
this.vAtoms.addLast(atom);
this.atomMap.put(atom.atomName, Integer.$valueOf(this.ac++));
if (element.startsWith("X") && J.api.JmolAdapter.getElementNumber(element) < 1) {
JU.Logger.info("#dummy atom ignored: atom " + this.ac + " - " + atom.atomName);
} else {
this.asc.addAtom(atom);
this.setAtomCoord(atom);
JU.Logger.info(atom.atomName + " " + atom.x + " " + atom.y + " " + atom.z);
if (bondOrder < 0 || this.isJmolZformat && bondOrder > 0) this.asc.addBond( new J.adapter.smarter.Bond(atom.index, this.vAtoms.get(ia).index, Math.abs(bondOrder)));
}}, "J.adapter.smarter.Atom,~S");
Clazz.defineMethod(c$, "getAtomGeneral", 
function(atom, ia, bondOrder){
var ib;
var ic;
if (this.tokens.length < 7 && this.ac != 2 || (ib = this.getAtomIndex(3)) < 0 || (ic = (this.tokens.length < 7 ? -2 : this.getAtomIndex(5))) == -1) {
return null;
}var d = this.getValue(2);
var theta1 = this.getValue(4);
var theta2 = (this.tokens.length < 7 ? 3.4028235E38 : this.getValue(6));
if (this.tokens.length == 8 && !this.isJmolZformat && !this.isMopac && bondOrder == 1) d = -Math.abs(d);
return atom = this.setAtom(atom, ia, ib, ic, d, theta1, theta2);
}, "J.adapter.smarter.Atom,~N,~N");
Clazz.defineMethod(c$, "getSymbolic", 
function(key){
var isNeg = key.startsWith("-");
var F = this.symbolicMap.get(isNeg ? key.substring(1) : key);
if (F == null) return NaN;
var f = F.floatValue();
return (isNeg ? -f : f);
}, "~S");
Clazz.defineMethod(c$, "getValue", 
function(i){
var f = this.getSymbolic(this.tokens[i]);
if (Float.isNaN(f)) {
f = this.parseFloatStr(this.tokens[i]);
if (Float.isNaN(f)) throw  new Exception("Bad Z-matrix value: " + this.tokens[i]);
}return f;
}, "~N");
Clazz.defineMethod(c$, "getAtomIndex", 
function(i){
var name;
if (i >= this.tokens.length || (name = this.tokens[i]).indexOf(".") >= 0 || !JU.PT.isLetterOrDigit(name.charAt(0))) return -1;
var ia = this.parseIntStr(name);
if (ia <= 0 || name.length != ("" + ia).length) {
var I = this.atomMap.get(name);
if (I == null) {
for (i = this.vAtoms.size(); --i >= 0; ) {
var atom = this.vAtoms.get(i);
if (atom.atomName.startsWith(name) && atom.atomName.length > name.length && JU.PT.isDigit(atom.atomName.charAt(name.length))) {
I = this.atomMap.get(atom.atomName);
break;
}}
}if (I == null) ia = -1;
 else ia = I.intValue();
} else {
ia--;
}return ia;
}, "~N");
Clazz.defineMethod(c$, "setAtom", 
function(atom, ia, ib, ic, d, theta1, theta2){
if (Float.isNaN(theta1) || Float.isNaN(theta2)) return null;
this.pt0.setT(this.vAtoms.get(ia));
this.v1.sub2(this.vAtoms.get(ib), this.pt0);
this.v1.normalize();
if (theta2 == 3.4028235E38) {
this.v2.set(0, 0, 1);
(JU.Quat.newVA(this.v2, theta1)).transform2(this.v1, this.v2);
} else if (d >= 0) {
this.v2.sub2(this.vAtoms.get(ic), this.pt0);
this.v2.cross(this.v1, this.v2);
(JU.Quat.newVA(this.v2, theta1)).transform2(this.v1, this.v2);
(JU.Quat.newVA(this.v1, -theta2)).transform2(this.v2, this.v2);
} else {
JU.Measure.getPlaneThroughPoint(this.setAtom(atom, ia, ib, ic, -d, theta1, 0), this.v1, this.plane1);
JU.Measure.getPlaneThroughPoint(this.setAtom(atom, ia, ic, ib, -d, theta2, 0), this.v1, this.plane2);
var list = JU.Measure.getIntersectionPP(this.plane1, this.plane2);
if (list.size() == 0) return null;
this.pt0.setT(list.get(0));
d = Math.sqrt(d * d - this.pt0.distanceSquared(this.vAtoms.get(ia))) * Math.signum(theta1) * Math.signum(theta2);
this.v2.setT(list.get(1));
}atom.scaleAdd2(d, this.v2, this.pt0);
return atom;
}, "J.adapter.smarter.Atom,~N,~N,~N,~N,~N,~N");
});
;//5.0.1-v2 Tue Jul 23 17:25:20 CDT 2024
