Clazz.declarePackage("J.quantum");
Clazz.load(["J.api.JmolNMRInterface", "java.util.Hashtable"], "J.quantum.NMRCalculation", ["JU.BS", "$.Lst", "$.Measure", "$.PT", "$.V3", "J.quantum.NMRNoeMatrix", "JU.Escape", "$.Logger", "$.Tensor", "JV.FileManager"], function(){
var c$ = Clazz.decorateAsClass(function(){
this.vwr = null;
this.isotopeData = null;
this.shiftRefsPPM = null;
Clazz.instantialize(this, arguments);}, J.quantum, "NMRCalculation", null, J.api.JmolNMRInterface);
Clazz.prepareFields (c$, function(){
this.shiftRefsPPM =  new java.util.Hashtable();
});
Clazz.makeConstructor(c$, 
function(){
});
Clazz.overrideMethod(c$, "setViewer", 
function(vwr){
this.vwr = vwr;
this.getData();
return this;
}, "JV.Viewer");
Clazz.overrideMethod(c$, "getQuadrupolarConstant", 
function(efg){
if (efg == null) return 0;
var a = this.vwr.ms.at[efg.atomIndex1];
return (this.getIsotopeData(a, 2) * efg.eigenValues[2] * 2.349647144641375E8);
}, "JU.Tensor");
Clazz.defineMethod(c$, "getInteractionTensorList", 
function(type, bsA){
if (type != null) type = type.toLowerCase();
var bsModels = this.vwr.ms.getModelBS(bsA, false);
var bs1 = this.getAtomSiteBS(bsA);
var iAtom = (bs1.cardinality() == 1 ? bs1.nextSetBit(0) : -1);
var list =  new JU.Lst();
for (var i = bsModels.nextSetBit(0); i >= 0; i = bsModels.nextSetBit(i + 1)) {
var tensors = this.vwr.ms.getInfo(i, "interactionTensors");
if (tensors == null) continue;
var n = tensors.size();
for (var j = 0; j < n; j++) {
var t = tensors.get(j);
if (type == null || t.type.equals(type) && t.isSelected(bs1, iAtom)) list.addLast(t);
}
}
return list;
}, "~S,JU.BS");
Clazz.defineMethod(c$, "getAtomSiteBS", 
function(bsA){
if (bsA == null) return null;
var bs =  new JU.BS();
var atoms = this.vwr.ms.at;
var models = this.vwr.ms.am;
for (var i = bsA.nextSetBit(0); i >= 0; i = bsA.nextSetBit(i + 1)) {
if (!bsA.get(i)) continue;
var a = atoms[i];
bs.set(models[a.mi].firstAtomIndex - 1 + a.getAtomSite());
}
return bs;
}, "JU.BS");
Clazz.overrideMethod(c$, "getUniqueTensorSet", 
function(bsAtoms){
var bs =  new JU.BS();
var atoms = this.vwr.ms.at;
for (var mi = this.vwr.ms.mc; --mi >= 0; ) {
var bsModelAtoms = this.vwr.restrictToModel(bsAtoms, mi);
if (this.vwr.ms.getUnitCell(mi) == null) continue;
for (var i = bsModelAtoms.nextSetBit(0); i >= 0; i = bsModelAtoms.nextSetBit(i + 1)) if (atoms[i].getAtomSite() != atoms[i].i + 1) bsModelAtoms.clear(i);

bs.or(bsModelAtoms);
for (var i = bsModelAtoms.nextSetBit(0); i >= 0; i = bsModelAtoms.nextSetBit(i + 1)) {
var ta = atoms[i].getTensors();
if (ta == null) continue;
for (var jj = ta.length; --jj >= 0; ) {
var t = ta[jj];
if (t == null) continue;
for (var k = bsModelAtoms.nextSetBit(i + 1); k >= 0; k = bsModelAtoms.nextSetBit(k + 1)) {
var tb = atoms[k].getTensors();
if (tb == null) continue;
for (var kk = tb.length; --kk >= 0; ) {
if (t.isEquiv(tb[kk])) {
bsModelAtoms.clear(k);
bs.clear(k);
break;
}}
}
}
}
}
return bs;
}, "JU.BS");
Clazz.defineMethod(c$, "getJCouplingHz", 
function(a1, a2, type, isc){
return this.getIsoOrAnisoHz(true, a1, a2, type, isc);
}, "JM.Atom,JM.Atom,~S,JU.Tensor");
Clazz.overrideMethod(c$, "getIsoOrAnisoHz", 
function(isIso, a1, a2, units, isc){
if (isc == null) {
var type = this.getISCtype(a1, units);
if (type == null || a1.mi != a2.mi) {
if (!units.equals("hz")) return 0;
var data = J.quantum.NMRCalculation.calc2or3JorNOE(this.vwr,  Clazz.newArray(-1, [a1, null, null, a2]), null, 3);
return (data == null ? NaN : data[1]);
}var bs =  new JU.BS();
bs.set(a1.i);
bs.set(a2.i);
var list = this.getInteractionTensorList(type, bs);
if (list.size() == 0) return NaN;
isc = list.get(0);
} else {
a1 = this.vwr.ms.at[isc.atomIndex1];
a2 = this.vwr.ms.at[isc.atomIndex2];
}return (this.getIsotopeData(a1, 1) * this.getIsotopeData(a2, 1) * (isIso ? isc.isotropy() : isc.anisotropy()) * 0.0167840302932219);
}, "~B,JM.Atom,JM.Atom,~S,JU.Tensor");
Clazz.defineMethod(c$, "getISCtype", 
function(a1, type){
var tensors = this.vwr.ms.getInfo(a1.mi, "interactionTensors");
if (tensors == null) return null;
type = (type == null ? "" : type.toLowerCase());
var pt = -1;
if ((pt = type.indexOf("_hz")) >= 0 || (pt = type.indexOf("_khz")) >= 0 || (pt = type.indexOf("hz")) >= 0 || (pt = type.indexOf("khz")) >= 0) type = type.substring(0, pt);
if (type.length == 0) type = "isc";
return type;
}, "JM.Atom,~S");
Clazz.overrideMethod(c$, "getDipolarConstantHz", 
function(a1, a2){
if (JU.Logger.debugging) JU.Logger.debug(a1 + " g=" + this.getIsotopeData(a1, 1) + "; " + a2 + " g=" + this.getIsotopeData(a2, 1));
var v = (-this.getIsotopeData(a1, 1) * this.getIsotopeData(a2, 1) / Math.pow(a1.distance(a2), 3) * 1054.5717253362893);
return (v == 0 || a1 === a2 ? NaN : v);
}, "JM.Atom,JM.Atom");
Clazz.overrideMethod(c$, "getDipolarCouplingHz", 
function(a1, a2, vField){
var v12 = JU.V3.newVsub(a2, a1);
var r = v12.length();
var costheta = v12.dot(vField) / r / vField.length();
return (this.getDipolarConstantHz(a1, a2) * (3 * costheta - 1) / 2);
}, "JM.Atom,JM.Atom,JU.V3");
Clazz.defineMethod(c$, "getIsotopeData", 
function(a, iType){
var iso = a.getIsotopeNumber();
var sym = a.getElementSymbolIso(false);
var d = this.isotopeData.get(iso == 0 ? sym : "" + iso + sym);
return (d == null ? 0 : d[iType]);
}, "JM.Atom,~N");
Clazz.defineMethod(c$, "getData", 
function(){
var br = null;
try {
var debugging = JU.Logger.debugging;
br = JV.FileManager.getBufferedReaderForResource(this.vwr, J.quantum.NMRCalculation, "J/quantum/", "nmr_data.txt");
this.isotopeData =  new java.util.Hashtable();
var line;
while ((line = br.readLine()) != null) {
if (debugging) JU.Logger.info(line);
if (line.indexOf("#") >= 0) continue;
var tokens = JU.PT.getTokens(line);
var name = tokens[0];
var defaultIso = tokens[2] + name;
if (debugging) JU.Logger.info(name + " default isotope " + defaultIso);
for (var i = 3; i < tokens.length; i += 3) {
var n = Integer.parseInt(tokens[i]);
var isoname = n + name;
var dataGQ =  Clazz.newDoubleArray(-1, [n, Double.parseDouble(tokens[i + 1]), Double.parseDouble(tokens[i + 2])]);
if (debugging) JU.Logger.info(isoname + "  " + JU.Escape.eAD(dataGQ));
this.isotopeData.put(isoname, dataGQ);
}
var defdata = this.isotopeData.get(defaultIso);
if (defdata == null) {
JU.Logger.error("Cannot find default NMR data in nmr_data.txt for " + defaultIso);
throw  new NullPointerException();
}defdata[0] = -defdata[0];
this.isotopeData.put(name, defdata);
}
} catch (e) {
if (Clazz.exceptionOf(e, Exception)){
JU.Logger.error("Exception " + e.toString() + " reading " + "nmr_data.txt");
} else {
throw e;
}
} finally {
try {
br.close();
} catch (ee) {
if (Clazz.exceptionOf(ee, Exception)){
} else {
throw ee;
}
}
}
});
Clazz.overrideMethod(c$, "getInfo", 
function(what){
if (what.equals("all")) {
var map =  new java.util.Hashtable();
map.put("isotopes", this.isotopeData);
map.put("shiftRefsPPM", this.shiftRefsPPM);
return map;
}if (JU.PT.isDigit(what.charAt(0))) return this.isotopeData.get(what);
var info =  new JU.Lst();
for (var e, $e = this.isotopeData.entrySet().iterator (); $e.hasNext()&& ((e = $e.next ()) || true);) {
var key = e.getKey();
if (JU.PT.isDigit(key.charAt(0)) && key.endsWith(what)) info.addLast(e.getValue());
}
return info;
}, "~S");
Clazz.overrideMethod(c$, "getChemicalShift", 
function(atom){
var v = this.getMagneticShielding(atom);
if (Float.isNaN(v)) return v;
var ref = this.shiftRefsPPM.get(atom.getElementSymbol());
return (ref == null ? 0 : ref.floatValue()) - v;
}, "JM.Atom");
Clazz.overrideMethod(c$, "getMagneticShielding", 
function(atom){
var t = this.vwr.ms.getAtomTensor(atom.i, "ms");
return (t == null ? NaN : t.isotropy());
}, "JM.Atom");
Clazz.overrideMethod(c$, "getState", 
function(sb){
if (this.shiftRefsPPM.isEmpty()) return false;
for (var nuc, $nuc = this.shiftRefsPPM.entrySet().iterator (); $nuc.hasNext()&& ((nuc = $nuc.next ()) || true);) sb.append("  set shift_").append(nuc.getKey()).append(" ").appendO(nuc.getValue()).append("\n");

return true;
}, "JU.SB");
Clazz.overrideMethod(c$, "setChemicalShiftReference", 
function(element, value){
if (element == null) {
this.shiftRefsPPM.clear();
return false;
}element = element.substring(0, 1).toUpperCase() + element.substring(1);
this.shiftRefsPPM.put(element, Float.$valueOf(value));
return true;
}, "~S,~N");
Clazz.overrideMethod(c$, "getTensorInfo", 
function(tensorType, infoType, bs){
if ("".equals(tensorType)) tensorType = null;
infoType = (infoType == null ? ";all." : ";" + infoType + ".");
var data =  new JU.Lst();
var list1;
if (";dc.".equals(infoType)) {
var atoms = this.vwr.ms.at;
for (var i = bs.nextSetBit(0); i >= 0; i = bs.nextSetBit(i + 1)) for (var j = bs.nextSetBit(i + 1); j >= 0; j = bs.nextSetBit(j + 1)) {
list1 =  new JU.Lst();
list1.addLast(Integer.$valueOf(atoms[i].i));
list1.addLast(Integer.$valueOf(atoms[j].i));
list1.addLast(Float.$valueOf(this.getDipolarConstantHz(atoms[i], atoms[j])));
data.addLast(list1);
}

return data;
}if (tensorType == null || tensorType.startsWith("isc")) {
var isJ = infoType.equals(";j.");
var isEta = infoType.equals(";eta.");
var list = this.getInteractionTensorList(tensorType, bs);
var n = (list == null ? 0 : list.size());
for (var i = 0; i < n; i++) {
var t = list.get(i);
list1 =  new JU.Lst();
list1.addLast(Integer.$valueOf(t.atomIndex1));
list1.addLast(Integer.$valueOf(t.atomIndex2));
list1.addLast(isEta || isJ ? Float.$valueOf(this.getIsoOrAnisoHz(isJ, null, null, null, t)) : t.getInfo(infoType));
data.addLast(list1);
}
if (tensorType != null) return data;
}var isChi = tensorType != null && tensorType.startsWith("efg") && infoType.equals(";chi.");
var isFloat = (isChi || JU.Tensor.isFloatInfo(infoType));
for (var i = bs.nextSetBit(0); i >= 0; i = bs.nextSetBit(i + 1)) {
if (tensorType == null) {
var a = this.vwr.ms.getAtomTensorList(i);
if (a != null) for (var j = 0; j < a.length; j++) data.addLast((a[j]).getInfo(infoType));

} else {
var t = this.vwr.ms.getAtomTensor(i, tensorType);
data.addLast(t == null ? (isFloat ? Float.$valueOf(0) : "") : isChi ? Float.$valueOf(this.getQuadrupolarConstant(t)) : t.getInfo(infoType));
}}
return data;
}, "~S,~S,JU.BS");
Clazz.overrideMethod(c$, "getMinDistances", 
function(md){
var bsPoints1 = md.points.get(0);
var n1 = bsPoints1.cardinality();
if (n1 == 0 || !(Clazz.instanceOf(md.points.get(1),"JU.BS"))) return null;
var bsPoints2 = md.points.get(1);
var n2 = bsPoints2.cardinality();
if (n1 < 2 && n2 < 2) return null;
var htMin =  new java.util.Hashtable();
var atoms = this.vwr.ms.at;
for (var i = bsPoints1.nextSetBit(0); i >= 0; i = bsPoints1.nextSetBit(i + 1)) {
var a1 = atoms[i];
var name = a1.getAtomName();
for (var j = bsPoints2.nextSetBit(0); j >= 0; j = bsPoints2.nextSetBit(j + 1)) {
var a2 = atoms[j];
var d = Clazz.floatToInt(a2.distanceSquared(a1) * 100);
if (d == 0) continue;
var name1 = a2.getAtomName();
var key = (name.compareTo(name1) < 0 ? name + name1 : name1 + name);
var min = htMin.get(key);
if (min == null) {
min = Integer.$valueOf(d);
htMin.put(key, min);
continue;
}if (d < min.intValue()) htMin.put(key, Integer.$valueOf(d));
}
}
return htMin;
}, "JM.MeasurementData");
c$.calcJKarplus = Clazz.defineMethod(c$, "calcJKarplus", 
function(theta){
var j0 = 8.5;
var j180 = 9.5;
var jconst = 0.28;
var cos = Math.cos(theta);
var jab = 0;
if (theta >= -90.0 && theta < 90.0) {
jab = j0 * cos * cos - jconst;
} else {
jab = j180 * cos * cos - jconst;
}return jab;
}, "~N");
c$.getInitialJValue = Clazz.defineMethod(c$, "getInitialJValue", 
function(nNonH, theta){
var p = J.quantum.NMRCalculation.pAltona[nNonH];
var cos = Math.cos(theta);
return p[1] * cos * cos + p[2] * cos + p[3];
}, "~N,~N");
c$.getIncrementalJValue = Clazz.defineMethod(c$, "getIncrementalJValue", 
function(nNonH, element, sA_cA, v21, v23, theta, f){
if (nNonH < 0 || nNonH > 5) return 0;
var de = J.quantum.NMRCalculation.deltaElectro.get(element);
if (de == null) return 0;
var e = de.doubleValue();
var sign = J.quantum.NMRCalculation.getSubSign(sA_cA, v21, v23, f);
var p = J.quantum.NMRCalculation.pAltona[nNonH];
var cos = Math.cos(sign * theta + p[6] * Math.abs(e));
return e * (p[4] + p[5] * cos * cos);
}, "~N,~S,JU.V3,JU.V3,JU.V3,~N,~N");
c$.getSubSign = Clazz.defineMethod(c$, "getSubSign", 
function(sA_cA, v21, v23, f){
var cross =  new JU.V3();
cross.cross(v23, v21);
return (cross.dot(sA_cA) > 0 ? f : -f);
}, "JU.V3,JU.V3,JU.V3,~N");
c$.calc3JHHOnly = Clazz.defineMethod(c$, "calc3JHHOnly", 
function(subElements, subVectors, v21, v34, v23, theta, is23Double){
var nNonH = 0;
for (var i = 0, n = (is23Double ? 2 : 3); i < n; i++) {
if (!subElements[0][i].equals("H")) {
nNonH++;
}if (!subElements[1][i].equals("H")) {
nNonH++;
}}
var jvalue = J.quantum.NMRCalculation.getInitialJValue(nNonH, theta);
for (var i = 0, n = (is23Double ? 2 : 3); i < n; i++) {
var element = subElements[0][i];
if (!element.equals("H")) {
jvalue += J.quantum.NMRCalculation.getIncrementalJValue(nNonH, element, subVectors[0][i], v21, v23, theta, 1);
}element = subElements[1][i];
if (!element.equals("H")) {
jvalue += J.quantum.NMRCalculation.getIncrementalJValue(nNonH, element, subVectors[1][i], v34, v23, theta, -1);
}}
if (is23Double) {
if (Math.abs(theta) < 1.5707963267948966) jvalue *= 0.75;
 else jvalue *= 1.33;
}return jvalue;
}, "~A,~A,JU.V3,JU.V3,JU.V3,~N,~B");
c$.calc3JCH = Clazz.defineMethod(c$, "calc3JCH", 
function(CHequation, theta, is23Double){
if (CHequation == null) CHequation = "was";
if (!JU.PT.isOneOf(CHequation, ";was;tva;ayd;")) throw  new IllegalArgumentException("Equation must be one of was, tva, or ayd");
if (CHequation.equals("was")) {
var A = 3.56;
var C = 4.26;
var j = 3.56 * Math.cos(2 * theta) - Math.cos(theta) + 4.26;
return j;
} else if (CHequation.equals("tva")) {
var j = 4.5 - 0.87 * Math.cos(theta) + Math.cos(2.0 * theta);
return j;
} else if (CHequation.equals("ayd")) {
var j = 5.8 * Math.pow(Math.cos(theta), 2) - 1.6 * Math.cos(theta) + 0.28 * Math.sin(2.0 * theta) - 0.02 * Math.sin(theta) + 0.52;
return j;
} else {
return 0.0;
}}, "~S,~N,~B");
c$.calcNOE = Clazz.defineMethod(c$, "calcNOE", 
function(viewer, atom1, atom2){
return J.quantum.NMRCalculation.calc2or3JorNOE(viewer,  Clazz.newArray(-1, [atom1, null, null, atom2]), null, 7);
}, "JV.Viewer,JM.Atom,JM.Atom");
c$.calc2or3JorNOE = Clazz.defineMethod(c$, "calc2or3JorNOE", 
function(viewer, atoms, CHEquation, mode){
if (CHEquation == null || CHEquation.equals("none")) mode &= -5;
var elements =  new Array(4);
mode = J.quantum.NMRCalculation.getCalcType(atoms, elements, mode);
switch (mode) {
default:
case 0:
return null;
case 8:
return J.quantum.NMRCalculation.calcNOEImpl(viewer, atoms[0], atoms[3]);
case 1:
return J.quantum.NMRCalculation.calc2JHH(atoms[0], atoms[1], atoms[3]);
case 4:
case 2:
break;
}
var subElements =  Clazz.newArray(2, 3, null);
var subVectors =  Clazz.newArray(2, 3, null);
var v23 = JU.V3.newVsub(atoms[2], atoms[1]);
var v21 = JU.V3.newVsub(atoms[0], atoms[1]);
var v34 = JU.V3.newVsub(atoms[3], atoms[2]);
var subs =  new JU.Lst();
var bonds = atoms[1].bonds;
var is23Double = false;
for (var pt = 0, i = Math.min(bonds.length, 4); --i >= 0; ) {
var sub = bonds[i].getOtherAtom(atoms[1]);
if (sub === atoms[2]) {
is23Double = (bonds[i].order == 2);
continue;
}subElements[0][pt] = sub.getElementSymbol();
subVectors[0][pt] = JU.V3.newVsub(sub, atoms[1]);
pt++;
}
subs.clear();
bonds = atoms[2].bonds;
for (var pt = 0, i = Math.min(bonds.length, 4); --i >= 0; ) {
var sub = bonds[i].getOtherAtom(atoms[2]);
if (sub === atoms[1]) continue;
subElements[1][pt] = sub.getElementSymbol();
subVectors[1][pt] = JU.V3.newVsub(sub, atoms[2]);
pt++;
}
var theta = JU.Measure.computeTorsion(atoms[0], atoms[1], atoms[2], atoms[3], false);
var jvalue = NaN;
if (is23Double || subElements[0][2] != null && subElements[1][2] != null) {
switch (mode) {
case 2:
jvalue = J.quantum.NMRCalculation.calc3JHHOnly(subElements, subVectors, v21, v34, v23, theta, is23Double);
break;
case 4:
if (is23Double) return null;
jvalue = J.quantum.NMRCalculation.calc3JCH(CHEquation, theta, is23Double);
break;
}
} else {
jvalue = J.quantum.NMRCalculation.calcJKarplus(theta);
}return  Clazz.newDoubleArray(-1, [theta, jvalue, atoms[1].i, atoms[2].i]);
}, "JV.Viewer,~A,~S,~N");
c$.getCalcType = Clazz.defineMethod(c$, "getCalcType", 
function(atoms, elementsToFill, mode){
var atom1 = atoms[0];
var atom4 = atoms[3];
var bonds1 = atom1.bonds;
var bonds4 = atom4.bonds;
if (bonds1 == null || bonds4 == null || atom1.isCovalentlyBonded(atom4)) return 0;
var allowNOE = ((mode & 8) == 8);
var allow3JHH = ((mode & 2) == 2);
var allow2JHH = ((mode & 1) == 1);
var allow3JCH = ((mode & 4) == 4);
var isGeminal = false;
var atom2 = atoms[1];
var atom3 = atoms[2];
if (atom2 == null) {
for (var i = 0; i < bonds1.length; i++) {
atom2 = bonds1[i].getOtherAtom(atom1);
if (atom2.isCovalentlyBonded(atom4)) {
isGeminal = true;
break;
}for (var j = 0; j < bonds4.length; j++) {
atom3 = bonds4[j].getOtherAtom(atom4);
if (atom2.isCovalentlyBonded(atom3)) break;
atom3 = null;
}
}
atoms[1] = atom2;
atoms[2] = atom3;
} else if (atom2.isCovalentlyBonded(atom4)) {
isGeminal = true;
}var e1 = atom4.getElementSymbol();
var e2 = (atom2 == null ? null : atom2.getElementSymbol());
var e3 = (atom3 == null ? null : atom3.getElementSymbol());
var e4 = atom1.getElementSymbol();
var isHH = e1.equals("H") && e4.equals("H");
if (isGeminal) {
mode = (allow2JHH && isHH && e2.equals("C") ? 1 : 0);
} else if (atom3 == null) {
mode = (allowNOE && isHH ? 8 : 0);
} else if (allow3JHH && isHH) {
mode = 2;
} else if (allow3JCH && e2.equals("C") && e3.equals("C") && (e1.equals("H") && e4.equals("C") || e1.equals("C") && e4.equals("H"))) {
mode = 4;
} else {
mode = 0;
}if (mode != 0 && elementsToFill != null) {
elementsToFill[0] = e1;
elementsToFill[1] = e2;
elementsToFill[2] = e3;
elementsToFill[3] = e4;
}return mode;
}, "~A,~A,~N");
c$.calc2JHH = Clazz.defineMethod(c$, "calc2JHH", 
function(h1, c, h2){
var val = NaN;
switch (c.getCovalentBondCount()) {
case 3:
val = 1.5;
break;
case 4:
val = 12.0;
break;
default:
return null;
}
var angle = JU.Measure.computeAngle(h1, c, h2,  new JU.V3(),  new JU.V3(), false);
return  Clazz.newDoubleArray(-1, [angle, val, c.i]);
}, "JM.Atom,JM.Atom,JM.Atom");
c$.calcNOEImpl = Clazz.defineMethod(c$, "calcNOEImpl", 
function(viewer, atom1, atom2){
try {
var noeMatrix = viewer.ms.getInfo(atom1.mi, "noeMatrix");
var dist = 0;
var noe = NaN;
if (noeMatrix == null) {
noeMatrix = J.quantum.NMRNoeMatrix.createMatrix(viewer, viewer.getModelUndeletedAtomsBitSet(atom1.mi), viewer.ms.getInfo(atom1.mi, "noeLabels"), viewer.ms.getInfo(atom1.mi, "noeParams"));
}dist = noeMatrix.getJmolDistance(atom1.i, atom2.i);
noe = noeMatrix.getJmolNoe(atom1.i, atom2.i);
return (Double.isNaN(noe) ? null :  Clazz.newDoubleArray(-1, [dist, noe]));
} catch (e) {
if (Clazz.exceptionOf(e, Exception)){
e.printStackTrace();
return null;
} else {
throw e;
}
}
}, "JV.Viewer,JM.Atom,JM.Atom");
Clazz.overrideMethod(c$, "getNOEorJHH", 
function(atoms, mode){
return J.quantum.NMRCalculation.calc2or3JorNOE(this.vwr, atoms, null, mode);
}, "~A,~N");
c$.deltaElectro =  new java.util.Hashtable();
{
var enegH = 2.20;
J.quantum.NMRCalculation.deltaElectro.put("C",  new Double(2.60 - enegH));
J.quantum.NMRCalculation.deltaElectro.put("O",  new Double(3.50 - enegH));
J.quantum.NMRCalculation.deltaElectro.put("N",  new Double(3.05 - enegH));
J.quantum.NMRCalculation.deltaElectro.put("F",  new Double(3.90 - enegH));
J.quantum.NMRCalculation.deltaElectro.put("Cl",  new Double(3.15 - enegH));
J.quantum.NMRCalculation.deltaElectro.put("Br",  new Double(2.95 - enegH));
J.quantum.NMRCalculation.deltaElectro.put("I",  new Double(2.65 - enegH));
J.quantum.NMRCalculation.deltaElectro.put("S",  new Double(2.58 - enegH));
J.quantum.NMRCalculation.deltaElectro.put("Si",  new Double(1.90 - enegH));
}c$.pAltona =  Clazz.newDoubleArray (/*org.eclipse.jdt.core.dom.NumberLiteral*/5, /*org.eclipse.jdt.core.dom.NumberLiteral*/8, 0);
{
for (var nNonH = 0; nNonH < 5; nNonH++) {
var p = J.quantum.NMRCalculation.pAltona[nNonH];
switch (nNonH) {
case 0:
case 1:
case 2:
p[1] = 13.7;
p[2] = -0.73;
p[3] = 0;
p[4] = 0.56;
p[5] = -2.47;
p[6] = 16.9;
p[7] = 0.14;
break;
case 3:
p[1] = 13.22;
p[2] = -0.99;
p[3] = 0;
p[4] = 0.87;
p[5] = -2.46;
p[6] = 19.9;
p[7] = 0;
break;
case 4:
p[1] = 13.24;
p[2] = -0.91;
p[3] = 0;
p[4] = 0.53;
p[5] = -2.41;
p[6] = 15.5;
p[7] = 0.19;
break;
}
p[6] = p[6] * 3.141592653589793 / 180.0;
}
}});
;//5.0.1-v4 Thu Feb 20 12:29:54 CST 2025
