Clazz.declarePackage("JM");
Clazz.load(["java.util.Hashtable", "J.c.STR"], "JM.BioResolver", ["java.util.Arrays", "JU.AU", "$.BS", "$.Measure", "$.P3", "$.P4", "$.PT", "$.SB", "$.V3", "JM.Group", "JM.AlphaMonomer", "$.AlphaPolymer", "$.AminoMonomer", "$.AminoPolymer", "$.BioModel", "$.BioModelSet", "$.CarbohydrateMonomer", "$.CarbohydratePolymer", "$.NucleicMonomer", "$.NucleicPolymer", "$.PhosphorusMonomer", "$.PhosphorusPolymer", "JU.BSUtil", "$.Logger", "JV.JC"], function(){
var c$ = Clazz.decorateAsClass(function(){
this.vwr = null;
this.vAB = null;
this.vNorm = null;
this.plane = null;
this.ml = null;
this.ms = null;
this.bsAddedMask = null;
this.haveHsAlready = false;
this.bsAddedHydrogens = null;
this.bsAtomsForHs = null;
this.htBondMap = null;
this.htGroupBonds = null;
this.hNames = null;
this.baseBondIndex = 0;
this.hasCONECT = false;
this.bsAssigned = null;
this.carbohydrates = null;
Clazz.instantialize(this, arguments);}, JM, "BioResolver", null, java.util.Comparator);
/*LV!1824 unnec constructor*/Clazz.defineMethod(c$, "setLoader", 
function(modelLoader){
this.ml = modelLoader;
this.bsAddedMask = null;
this.haveHsAlready = false;
if (modelLoader == null) {
this.ms = null;
this.bsAddedHydrogens = this.bsAtomsForHs = this.bsAssigned = null;
this.htBondMap = null;
this.htGroupBonds = null;
this.hNames = null;
} else {
JM.Group.specialAtomNames = JM.BioResolver.specialAtomNames;
this.ms = modelLoader.ms;
this.vwr = modelLoader.ms.vwr;
modelLoader.specialAtomIndexes =  Clazz.newIntArray (JM.BioResolver.ATOMID_MAX, 0);
this.hasCONECT = (this.ms.getInfoM(JV.JC.getBoolName(3)) === Boolean.TRUE);
}return this;
}, "JM.ModelLoader");
Clazz.defineMethod(c$, "setViewer", 
function(vwr){
this.vwr = vwr;
if (JM.Group.standardGroupList == null) {
var s =  new JU.SB();
for (var i = 1; i < 42; i++) s.append(",[").append(JM.BioResolver.predefinedGroup3Names[i]).append("]");

s.append(",[AHR],[ALL],[AMU],[ARA],[ARB],[BDF],[BDR],[BGC],[BMA],[FCA],[FCB],[FRU],[FUC],[FUL],[GAL],[GLA],[GLC],[GXL],[GUP],[LXC],[MAN],[RAM],[RIB],[RIP],[XYP],[XYS],[CBI],[CT3],[CTR],[CTT],[LAT],[MAB],[MAL],[MLR],[MTT],[SUC],[TRE],[GCU],[MTL],[NAG],[NDG],[RHA],[SOR],[SOL],[SOE],[XYL],[A2G],[LBT],[NGA],[SIA],[SLB],[AFL],[AGC],[GLB],[NAN],[RAA]");
JM.BioResolver.group3Count = Clazz.doubleToInt(s.length() / 6);
JM.Group.standardGroupList = s.toString();
for (var i = 0, n = JM.BioResolver.predefinedGroup3Names.length; i < n; ++i) JM.BioResolver.addGroup3Name(JM.BioResolver.predefinedGroup3Names[i].trim());

}return this;
}, "JV.Viewer");
Clazz.defineMethod(c$, "getBioModel", 
function(modelIndex, trajectoryBaseIndex, jmolData, modelProperties, modelAuxiliaryInfo){
return  new JM.BioModel().setBioModel(this.ms, modelIndex, trajectoryBaseIndex, jmolData, modelProperties, modelAuxiliaryInfo);
}, "~N,~N,~S,java.util.Properties,java.util.Map");
Clazz.defineMethod(c$, "distinguishAndPropagateGroup", 
function(chain, group3, seqcode, firstAtomIndex, lastAtomIndex, specialAtomIndexes, atoms){
var mask = 0;
for (var i = JM.BioResolver.ATOMID_MAX; --i >= 0; ) specialAtomIndexes[i] = -2147483648;

for (var i = lastAtomIndex; i >= firstAtomIndex; --i) {
var specialAtomID = atoms[i].atomID;
if (specialAtomID <= 0) continue;
if (specialAtomID < 14) {
mask |= (1 << specialAtomID);
}specialAtomIndexes[specialAtomID] = i;
}
var m = null;
if ((mask & 14) == 14) m = JM.AminoMonomer.validateAndAllocate(chain, group3, seqcode, firstAtomIndex, lastAtomIndex, specialAtomIndexes, atoms);
 else if (mask == 4) m = JM.AlphaMonomer.validateAndAllocateA(chain, group3, seqcode, firstAtomIndex, lastAtomIndex, specialAtomIndexes);
 else if (((mask & 8128) == 8128)) m = JM.NucleicMonomer.validateAndAllocate(chain, group3, seqcode, firstAtomIndex, lastAtomIndex, specialAtomIndexes);
 else if (mask == 8192) m = JM.PhosphorusMonomer.validateAndAllocateP(chain, group3, seqcode, firstAtomIndex, lastAtomIndex, specialAtomIndexes);
 else if (this.checkCarbohydrate(group3)) m = JM.CarbohydrateMonomer.validateAndAllocate(chain, group3, seqcode, firstAtomIndex, lastAtomIndex);
return (m != null && m.leadAtomIndex >= 0 ? m : null);
}, "JM.Chain,~S,~N,~N,~N,~A,~A");
Clazz.defineMethod(c$, "setHaveHsAlready", 
function(b){
this.haveHsAlready = b;
}, "~B");
Clazz.defineMethod(c$, "initializeHydrogenAddition", 
function(){
this.baseBondIndex = this.ms.bondCount;
this.bsAddedHydrogens =  new JU.BS();
this.bsAtomsForHs =  new JU.BS();
this.htBondMap =  new java.util.Hashtable();
this.htGroupBonds =  new java.util.Hashtable();
this.hNames =  new Array(3);
this.vAB =  new JU.V3();
this.vNorm =  new JU.V3();
this.plane =  new JU.P4();
});
Clazz.defineMethod(c$, "addImplicitHydrogenAtoms", 
function(adapter, iGroup, nH){
var group3 = this.ml.getGroup3(iGroup);
var nH1;
if (this.haveHsAlready && this.hasCONECT || group3 == null || (nH1 = JM.BioResolver.getStandardPdbHydrogenCount(group3)) == 0) return;
nH = (nH1 < 0 ? -1 : nH1 + nH);
var model = null;
var iFirst = this.ml.getFirstAtomIndex(iGroup);
var ac = this.ms.ac;
if (nH < 0) {
if (ac - iFirst == 1) return;
model = this.vwr.getLigandModel(group3, "ligand_", "_data", null);
if (model == null) return;
nH = adapter.getHydrogenAtomCount(model);
if (nH < 1) return;
}this.getBondInfo(adapter, group3, model);
this.ms.am[this.ms.at[iFirst].mi].isPdbWithMultipleBonds = true;
if (this.haveHsAlready) return;
this.bsAtomsForHs.setBits(iFirst, ac);
this.bsAddedHydrogens.setBits(ac, ac + nH);
var isHetero = this.ms.at[iFirst].isHetero();
var xyz = JU.P3.new3(NaN, NaN, NaN);
var a = this.ms.at[iFirst];
for (var i = 0; i < nH; i++) this.ms.addAtom(a.mi, a.group, 1, "H", null, 0, a.getSeqID(), 0, xyz, NaN, null, 0, 0, 1, 0, null, isHetero, false, 0, null, NaN).$delete(null);

}, "J.api.JmolAdapter,~N,~N");
Clazz.defineMethod(c$, "getBondInfo", 
function(adapter, group3, model){
if (this.htGroupBonds.get(group3) != null) return;
var bondInfo = (model == null ? this.getPdbBondInfo(group3, this.vwr.getBoolean(603979873)) : this.getLigandBondInfo(adapter, model, group3));
if (bondInfo == null) return;
this.htGroupBonds.put(group3, Boolean.TRUE);
for (var i = 0; i < bondInfo.length; i++) {
if (bondInfo[i] == null) continue;
if (bondInfo[i][1].charAt(0) == 'H') this.htBondMap.put(group3 + "." + bondInfo[i][0], bondInfo[i][1]);
 else this.htBondMap.put(group3 + ":" + bondInfo[i][0] + ":" + bondInfo[i][1], bondInfo[i][2]);
}
}, "J.api.JmolAdapter,~S,~O");
Clazz.defineMethod(c$, "getLigandBondInfo", 
function(adapter, model, group3){
var dataIn = adapter.getBondList(model);
var htAtoms =  new java.util.Hashtable();
var iterAtom = adapter.getAtomIterator(model);
while (iterAtom.hasNext()) htAtoms.put(iterAtom.getAtomName(), iterAtom.getXYZ());

var bondInfo =  new Array(dataIn.length * 2);
var n = 0;
for (var i = 0; i < dataIn.length; i++) {
var b = dataIn[i];
if (b[0].charAt(0) != 'H') bondInfo[n++] =  Clazz.newArray(-1, [b[0], b[1], b[2], b[1].startsWith("H") ? "0" : "1"]);
if (b[1].charAt(0) != 'H') bondInfo[n++] =  Clazz.newArray(-1, [b[1], b[0], b[2], b[0].startsWith("H") ? "0" : "1"]);
}
java.util.Arrays.sort(bondInfo, this);
var t;
for (var i = 0; i < n; ) {
t = bondInfo[i];
var a1 = t[0];
var nH = 0;
var nC = 0;
for (; i < n && (t = bondInfo[i])[0].equals(a1); i++) {
if (t[3].equals("0")) {
nH++;
continue;
}if (t[3].equals("1")) nC++;
}
var pt = i - nH - nC;
if (nH == 1) continue;
switch (nC) {
case 1:
var sep = (nH == 2 ? '@' : '|');
for (var j = 1; j < nH; j++) {
bondInfo[pt][1] += sep + bondInfo[pt + j][1];
bondInfo[pt + j] = null;
}
continue;
case 2:
if (nH != 2) continue;
var name = bondInfo[pt][0];
var name1 = bondInfo[pt + nH][1];
var name2 = bondInfo[pt + nH + 1][1];
var factor = name1.compareTo(name2);
JU.Measure.getPlaneThroughPoints(htAtoms.get(name1), htAtoms.get(name), htAtoms.get(name2), this.vNorm, this.vAB, this.plane);
var d = JU.Measure.distanceToPlane(this.plane, htAtoms.get(bondInfo[pt][1])) * factor;
bondInfo[pt][1] = (d > 0 ? bondInfo[pt][1] + "@" + bondInfo[pt + 1][1] : bondInfo[pt + 1][1] + "@" + bondInfo[pt][1]);
bondInfo[pt + 1] = null;
}
}
for (var i = 0; i < n; i++) {
if ((t = bondInfo[i]) != null && t[1].charAt(0) != 'H' && t[0].compareTo(t[1]) > 0) {
bondInfo[i] = null;
continue;
}if (t != null) JU.Logger.info(" ligand " + group3 + ": " + bondInfo[i][0] + " - " + bondInfo[i][1] + " order " + bondInfo[i][2]);
}
return bondInfo;
}, "J.api.JmolAdapter,~O,~S");
Clazz.overrideMethod(c$, "compare", 
function(a, b){
return (b == null ? (a == null ? 0 : -1) : a == null ? 1 : a[0].compareTo(b[0]) < 0 ? -1 : a[0].compareTo(b[0]) > 0 ? 1 : a[3].compareTo(b[3]) < 0 ? -1 : a[3].compareTo(b[3]) > 0 ? 1 : a[1].compareTo(b[1]) < 0 ? -1 : a[1].compareTo(b[1]) > 0 ? 1 : 0);
}, "~A,~A");
Clazz.defineMethod(c$, "finalizeHydrogens", 
function(){
this.vwr.getLigandModel(null, null, null, null);
this.finalizePdbMultipleBonds();
this.addHydrogens();
});
Clazz.defineMethod(c$, "addHydrogens", 
function(){
if (this.bsAddedHydrogens.nextSetBit(0) < 0) return;
this.bsAddedMask = JU.BSUtil.copy(this.bsAddedHydrogens);
this.finalizePdbCharges();
var nTotal =  Clazz.newIntArray (1, 0);
var pts = this.ms.calculateHydrogens(this.bsAtomsForHs, nTotal, null, 256);
var groupLast = null;
var ipt = 0;
var atom;
for (var i = 0; i < pts.length; i++) {
if (pts[i] == null || (atom = this.ms.at[i]) == null) continue;
var g = atom.group;
if (g !== groupLast) {
groupLast = g;
ipt = g.lastAtomIndex;
while (this.bsAddedHydrogens.get(ipt)) ipt--;

}var gName = atom.getGroup3(false);
var aName = atom.getAtomName();
var hName = this.htBondMap.get(gName + "." + aName);
if (hName == null) continue;
var isChiral = hName.contains("@");
var isMethyl = (hName.endsWith("?") || hName.indexOf("|") >= 0);
var n = pts[i].length;
if (n == 3 && !isMethyl && hName.equals("H@H2")) {
hName = "H|H2|H3";
isMethyl = true;
isChiral = false;
}if (isChiral && n == 3 || isMethyl != (n == 3)) {
JU.Logger.info("Error adding H atoms to " + gName + g.getResno() + ": " + pts[i].length + " atoms should not be added to " + aName);
continue;
}var pt = hName.indexOf("@");
switch (pts[i].length) {
case 1:
if (pt > 0) hName = hName.substring(0, pt);
this.setHydrogen(i, ++ipt, hName, pts[i][0]);
break;
case 2:
var hName1;
var hName2;
var d = -1;
var bonds = atom.bonds;
if (bonds != null) switch (bonds.length) {
case 2:
var atom1 = bonds[0].getOtherAtom(atom);
var atom2 = bonds[1].getOtherAtom(atom);
var factor = atom1.getAtomName().compareTo(atom2.getAtomName());
d = JU.Measure.distanceToPlane(JU.Measure.getPlaneThroughPoints(atom1, atom, atom2, this.vNorm, this.vAB, this.plane), pts[i][0]) * factor;
break;
}
if (pt < 0) {
JU.Logger.info("Error adding H atoms to " + gName + g.getResno() + ": expected to only need 1 H but needed 2");
hName1 = hName2 = "H";
} else if (d < 0) {
hName2 = hName.substring(0, pt);
hName1 = hName.substring(pt + 1);
} else {
hName1 = hName.substring(0, pt);
hName2 = hName.substring(pt + 1);
}this.setHydrogen(i, ++ipt, hName1, pts[i][0]);
this.setHydrogen(i, ++ipt, hName2, pts[i][1]);
break;
case 3:
var pt1 = hName.indexOf('|');
if (pt1 >= 0) {
var pt2 = hName.lastIndexOf('|');
this.hNames[0] = hName.substring(0, pt1);
this.hNames[1] = hName.substring(pt1 + 1, pt2);
this.hNames[2] = hName.substring(pt2 + 1);
} else {
this.hNames[0] = hName.$replace('?', '1');
this.hNames[1] = hName.$replace('?', '2');
this.hNames[2] = hName.$replace('?', '3');
}this.setHydrogen(i, ++ipt, this.hNames[0], pts[i][0]);
this.setHydrogen(i, ++ipt, this.hNames[1], pts[i][2]);
this.setHydrogen(i, ++ipt, this.hNames[2], pts[i][1]);
break;
}
}
this.deleteUnneededAtoms();
this.ms.fixFormalCharges(JU.BSUtil.newBitSet2(this.ml.baseAtomIndex, this.ml.ms.ac));
});
Clazz.defineMethod(c$, "deleteUnneededAtoms", 
function(){
var bsBondsDeleted =  new JU.BS();
for (var i = this.bsAtomsForHs.nextSetBit(0); i >= 0; i = this.bsAtomsForHs.nextSetBit(i + 1)) {
var atom = this.ms.at[i];
if (!atom.isHetero() || atom.getElementNumber() != 8 || atom.getFormalCharge() != 0 || atom.getCovalentBondCount() != 2) continue;
var bonds = atom.bonds;
var atom1 = bonds[0].getOtherAtom(atom);
var atomH = bonds[1].getOtherAtom(atom);
if (atom1.getElementNumber() == 1) {
var a = atom1;
atom1 = atomH;
atomH = a;
}if (atomH.getElementNumber() != 1) continue;
var bonds1 = atom1.bonds;
for (var j = 0; j < bonds1.length; j++) {
if (bonds1[j].order == 2) {
var atomO = bonds1[j].getOtherAtom(atom1);
if (atomO.getElementNumber() == 8) {
this.bsAddedHydrogens.set(atomH.i);
atomH.$delete(bsBondsDeleted);
break;
}}}
}
this.ms.deleteBonds(bsBondsDeleted, true);
this.deleteAtoms(this.bsAddedHydrogens);
});
Clazz.defineMethod(c$, "deleteAtoms", 
function(bsDeletedAtoms){
var mapOldToNew =  Clazz.newIntArray (this.ms.ac, 0);
var mapNewToOld =  Clazz.newIntArray (this.ms.ac - bsDeletedAtoms.cardinality(), 0);
var n = this.ml.baseAtomIndex;
var models = this.ms.am;
var atoms = this.ms.at;
for (var i = this.ml.baseAtomIndex; i < this.ms.ac; i++) {
var a = atoms[i];
if (a == null) continue;
models[a.mi].bsAtoms.clear(i);
models[a.mi].bsAtomsDeleted.clear(i);
if (bsDeletedAtoms.get(i)) {
mapOldToNew[i] = n - 1;
models[atoms[i].mi].act--;
} else {
mapNewToOld[n] = i;
mapOldToNew[i] = n++;
}}
this.ms.msInfo.put("bsDeletedAtoms", bsDeletedAtoms);
for (var i = this.ml.baseGroupIndex; i < this.ml.groups.length; i++) {
var g = this.ml.groups[i];
if (g.firstAtomIndex >= this.ml.baseAtomIndex) {
g.firstAtomIndex = mapOldToNew[g.firstAtomIndex];
g.lastAtomIndex = mapOldToNew[g.lastAtomIndex];
if (g.leadAtomIndex >= 0) g.leadAtomIndex = mapOldToNew[g.leadAtomIndex];
}}
this.ms.adjustAtomArrays(mapNewToOld, this.ml.baseAtomIndex, n);
this.ms.calcBoundBoxDimensions(null, 1);
this.ms.resetMolecules();
this.ms.validateBspf(false);
this.bsAddedMask = JU.BSUtil.deleteBits(this.bsAddedMask, bsDeletedAtoms);
for (var i = this.ml.baseModelIndex; i < this.ms.mc; i++) {
this.fixAnnotations(i, "domains", 1073741925);
this.fixAnnotations(i, "validation", 1073742189);
}
}, "JU.BS");
Clazz.defineMethod(c$, "fixAnnotations", 
function(i, name, type){
var o = this.ml.ms.getInfo(i, name);
if (o != null) {
var dbObj = (this.ms.am[i]).getCachedAnnotationMap(name, o);
if (dbObj != null) this.vwr.getAnnotationParser(false).fixAtoms(i, dbObj, this.bsAddedMask, type, 20);
}}, "~N,~S,~N");
Clazz.defineMethod(c$, "finalizePdbCharges", 
function(){
var atoms = this.ms.at;
for (var i = this.bsAtomsForHs.nextSetBit(0); i >= 0; i = this.bsAtomsForHs.nextSetBit(i + 1)) {
var a = atoms[i];
if (a.group.getNitrogenAtom() === a && a.getCovalentBondCount() == 1) a.setFormalCharge(1);
if ((i = this.bsAtomsForHs.nextClearBit(i + 1)) < 0) break;
}
});
Clazz.defineMethod(c$, "finalizePdbMultipleBonds", 
function(){
var htKeysUsed =  new java.util.Hashtable();
var bondCount = this.ms.bondCount;
var bonds = this.ms.bo;
for (var i = this.baseBondIndex; i < bondCount; i++) {
if (bonds[i] == null) continue;
var a1 = bonds[i].atom1;
var a2 = bonds[i].atom2;
var g = a1.group;
if (g !== a2.group) continue;
var key =  new JU.SB().append(g.getGroup3());
key.append(":");
var n1 = a1.getAtomName();
var n2 = a2.getAtomName();
if (n1.compareTo(n2) > 0) key.append(n2).append(":").append(n1);
 else key.append(n1).append(":").append(n2);
var skey = key.toString();
var type = this.htBondMap.get(skey);
if (type == null) continue;
htKeysUsed.put(skey, Boolean.TRUE);
bonds[i].setOrder(JU.PT.parseInt(type));
}
for (var key, $key = this.htBondMap.keySet().iterator (); $key.hasNext()&& ((key = $key.next ()) || true);) {
if (htKeysUsed.get(key) != null) continue;
if (key.indexOf(":") < 0) {
htKeysUsed.put(key, Boolean.TRUE);
continue;
}var value = this.htBondMap.get(key);
JU.Logger.info("bond " + key + " was not used; order=" + value);
if (this.htBondMap.get(key).equals("1")) {
htKeysUsed.put(key, Boolean.TRUE);
continue;
}}
var htKeysBad =  new java.util.Hashtable();
for (var key, $key = this.htBondMap.keySet().iterator (); $key.hasNext()&& ((key = $key.next ()) || true);) {
if (htKeysUsed.get(key) != null) continue;
htKeysBad.put(key.substring(0, key.lastIndexOf(":")), this.htBondMap.get(key));
}
if (htKeysBad.isEmpty()) return;
for (var i = 0; i < bondCount; i++) {
var a1 = bonds[i].atom1;
var a2 = bonds[i].atom2;
if (a1.group === a2.group) continue;
var value;
if ((value = htKeysBad.get(a1.getGroup3(false) + ":" + a1.getAtomName())) == null && ((value = htKeysBad.get(a2.getGroup3(false) + ":" + a2.getAtomName())) == null)) continue;
bonds[i].setOrder(JU.PT.parseInt(value));
JU.Logger.info("assigning order " + bonds[i].order + " to bond " + bonds[i]);
}
});
Clazz.defineMethod(c$, "setHydrogen", 
function(iTo, iAtom, name, pt){
if (!this.bsAddedHydrogens.get(iAtom)) return;
var atoms = this.ms.at;
this.bsAddedHydrogens.clear(iAtom);
this.ms.setAtomName(iAtom, name, false);
atoms[iAtom].setT(pt);
atoms[iAtom].atomSymmetry = atoms[iTo].atomSymmetry;
this.ml.undeleteAtom(iAtom);
this.ms.bondAtoms(atoms[iTo], atoms[iAtom], 1, this.ms.getDefaultMadFromOrder(1), null, 0, true, false);
}, "~N,~N,~S,JU.P3");
Clazz.defineMethod(c$, "fixPropertyValue", 
function(bsAtoms, data, toHydrogens){
var atoms = this.ms.at;
var fData = data;
var newData =  Clazz.newFloatArray (bsAtoms.cardinality(), 0);
var lastData = 0;
for (var pt = 0, iAtom = 0, i = bsAtoms.nextSetBit(0); i >= 0; i = bsAtoms.nextSetBit(i + 1), iAtom++) {
if (atoms[i].getElementNumber() == 1) {
if (!toHydrogens) continue;
} else {
lastData = fData[pt++];
}newData[iAtom] = lastData;
}
return newData;
}, "JU.BS,~O,~B");
c$.allocateBioPolymer = Clazz.defineMethod(c$, "allocateBioPolymer", 
function(groups, firstGroupIndex, checkConnections, pt0){
var previous = null;
var count = 0;
for (var i = firstGroupIndex; i < groups.length; ++i) {
var group = groups[i];
var current;
if (!(Clazz.instanceOf(group,"JM.Monomer")) || (current = group).bioPolymer != null || previous != null && previous.getClass() !== current.getClass() || checkConnections && !current.isConnectedAfter(previous)) break;
previous = current;
count++;
}
if (count < 2) return null;
var monomers =  new Array(count);
for (var j = 0; j < count; ++j) monomers[j] = groups[firstGroupIndex + j];

if (Clazz.instanceOf(previous,"JM.AminoMonomer")) return  new JM.AminoPolymer(monomers, pt0);
if (Clazz.instanceOf(previous,"JM.AlphaMonomer")) return  new JM.AlphaPolymer(monomers, pt0);
if (Clazz.instanceOf(previous,"JM.NucleicMonomer")) return  new JM.NucleicPolymer(monomers);
if (Clazz.instanceOf(previous,"JM.PhosphorusMonomer")) return  new JM.PhosphorusPolymer(monomers);
if (Clazz.instanceOf(previous,"JM.CarbohydrateMonomer")) return  new JM.CarbohydratePolymer(monomers);
JU.Logger.error("Polymer.allocatePolymer() ... no matching polymer for monomor " + previous);
throw  new NullPointerException();
}, "~A,~N,~B,~N");
Clazz.defineMethod(c$, "iterateOverAllNewStructures", 
function(adapter, atomSetCollection){
var iterStructure = adapter.getStructureIterator(atomSetCollection);
if (iterStructure == null) return;
var bs = iterStructure.getStructuredModels();
if (bs != null) for (var i = bs.nextSetBit(0); i >= 0; i = bs.nextSetBit(i + 1)) this.ml.structuresDefinedInFile.set(this.ml.baseModelIndex + i);

while (iterStructure.hasNext()) if (iterStructure.getStructureType() !== J.c.STR.TURN) this.setStructure(iterStructure);

iterStructure = adapter.getStructureIterator(atomSetCollection);
while (iterStructure.hasNext()) if (iterStructure.getStructureType() === J.c.STR.TURN) this.setStructure(iterStructure);

}, "J.api.JmolAdapter,~O");
Clazz.defineMethod(c$, "setStructure", 
function(iterStructure){
var t = iterStructure.getSubstructureType();
var id = iterStructure.getStructureID();
var serID = iterStructure.getStrandID();
var count = iterStructure.getStrandCount();
var atomRange = iterStructure.getAtomIndices();
var modelRange = iterStructure.getModelIndices();
var bsAll = iterStructure.getBSAll();
var m0;
var m1;
var models = this.ms.am;
if (this.ml.isTrajectory) {
m0 = m1 = modelRange[0];
} else {
m0 = modelRange[0] + this.ml.baseModelIndex;
m1 = modelRange[1] + this.ml.baseModelIndex;
}this.ml.structuresDefinedInFile.setBits(m0, m1 + 1);
var bs;
var m;
if (bsAll != null) {
for (var i = m0, t0; i <= m1; i++) if (Clazz.instanceOf((m = models[i]),"JM.BioModel")) for (var j = 0; j < 5; j++) if ((bs = bsAll[t0 = JM.BioResolver.mytypes[j]]) != null && !bs.isEmpty()) (m).addStructureByBS(0, t0, JM.BioResolver.types[j], bs);


return;
}var startChainID = iterStructure.getStartChainID();
var startSequenceNumber = iterStructure.getStartSequenceNumber();
var startInsertionCode = iterStructure.getStartInsertionCode();
var endSequenceNumber = iterStructure.getEndSequenceNumber();
var endChainID = iterStructure.getEndChainID();
var endInsertionCode = iterStructure.getEndInsertionCode();
var type = (t === J.c.STR.NOT ? J.c.STR.NONE : t);
var startSeqCode = JM.Group.getSeqcodeFor(startSequenceNumber, startInsertionCode);
var endSeqCode = JM.Group.getSeqcodeFor(endSequenceNumber, endInsertionCode);
if (this.bsAssigned == null) this.bsAssigned =  new JU.BS();
for (var i = m0, i0 = 0; i <= m1; i++) if (Clazz.instanceOf((m = models[i]),"JM.BioModel")) (m).addSecondaryStructure(type, id, serID, count, startChainID, startSeqCode, endChainID, endSeqCode, (i0 = m.firstAtomIndex) + atomRange[0], i0 + atomRange[1], this.bsAssigned);

}, "J.api.JmolAdapterStructureIterator");
Clazz.defineMethod(c$, "setGroupLists", 
function(ipt){
this.ml.group3Lists[ipt + 1] = JM.Group.standardGroupList;
this.ml.group3Counts[ipt + 1] =  Clazz.newIntArray (JM.BioResolver.group3Count + 10, 0);
if (this.ml.group3Lists[0] == null) {
this.ml.group3Lists[0] = JM.Group.standardGroupList;
this.ml.group3Counts[0] =  Clazz.newIntArray (JM.BioResolver.group3Count + 10, 0);
}}, "~N");
Clazz.defineMethod(c$, "isKnownPDBGroup", 
function(g3, max){
var pt = JM.BioResolver.knownGroupID(g3);
return (pt > 0 ? pt < max : max == 2147483647 && this.checkCarbohydrate(g3));
}, "~S,~N");
Clazz.defineMethod(c$, "lookupSpecialAtomID", 
function(name){
if (JM.BioResolver.htSpecialAtoms == null) {
JM.BioResolver.htSpecialAtoms =  new java.util.Hashtable();
for (var i = JM.BioResolver.specialAtomNames.length; --i >= 0; ) {
var specialAtomName = JM.BioResolver.specialAtomNames[i];
if (specialAtomName != null) JM.BioResolver.htSpecialAtoms.put(specialAtomName, Byte.$valueOf(i));
}
}var boxedAtomID = JM.BioResolver.htSpecialAtoms.get(name);
return (boxedAtomID == null ? 0 : boxedAtomID.byteValue());
}, "~S");
Clazz.defineMethod(c$, "getPdbBondInfo", 
function(group3, isLegacy){
if (JM.BioResolver.htPdbBondInfo == null) JM.BioResolver.htPdbBondInfo =  new java.util.Hashtable();
var info = JM.BioResolver.htPdbBondInfo.get(group3);
if (info != null) return info;
var pt = JM.BioResolver.knownGroupID(group3);
if (pt < 0 || pt > JM.BioResolver.pdbBondInfo.length) return null;
var s = JM.BioResolver.pdbBondInfo[pt];
if (isLegacy && (pt = s.indexOf("O3'")) >= 0) s = s.substring(0, pt);
var temp = JU.PT.getTokens(s);
info =  new Array(Clazz.doubleToInt(temp.length / 2));
for (var i = 0, p = 0; i < info.length; i++) {
var source = temp[p++];
var target = temp[p++];
if (target.length == 1) switch ((target.charAt(0)).charCodeAt(0)) {
case 78:
target = "H@H2";
break;
case 66:
target = "HB3@HB2";
break;
case 68:
target = "HD3@HD2";
break;
case 71:
target = "HG3@HG2";
break;
case 50:
target = "H2'@H2''";
break;
case 53:
target = "H5''@H5'";
break;
}
if (target.charAt(0) != 'H' && source.compareTo(target) > 0) {
s = target;
target = source;
source = s;
}info[i] =  Clazz.newArray(-1, [source, target, (target.startsWith("H") ? "1" : "2")]);
}
JM.BioResolver.htPdbBondInfo.put(group3, info);
return info;
}, "~S,~B");
c$.knownGroupID = Clazz.defineMethod(c$, "knownGroupID", 
function(group3){
if (group3 == null || group3.length == 0) return 0;
var boxedGroupID = JM.BioResolver.htGroup.get(group3);
return (boxedGroupID == null ? -1 : boxedGroupID.shortValue());
}, "~S");
Clazz.defineMethod(c$, "checkCarbohydrate", 
function(group3){
if (group3 == null) return false;
var key = "[" + group3.toUpperCase() + "]";
return (",[AHR],[ALL],[AMU],[ARA],[ARB],[BDF],[BDR],[BGC],[BMA],[FCA],[FCB],[FRU],[FUC],[FUL],[GAL],[GLA],[GLC],[GXL],[GUP],[LXC],[MAN],[RAM],[RIB],[RIP],[XYP],[XYS],[CBI],[CT3],[CTR],[CTT],[LAT],[MAB],[MAL],[MLR],[MTT],[SUC],[TRE],[GCU],[MTL],[NAG],[NDG],[RHA],[SOR],[SOL],[SOE],[XYL],[A2G],[LBT],[NGA],[SIA],[SLB],[AFL],[AGC],[GLB],[NAN],[RAA]".indexOf(key) >= 0 || this.carbohydrates != null && this.carbohydrates.indexOf(key) >= 0);
}, "~S");
Clazz.defineMethod(c$, "isHetero", 
function(group3){
switch (group3.length) {
case 1:
group3 += "  ";
break;
case 2:
group3 += " ";
break;
case 3:
break;
default:
return true;
}
var pt = JM.Group.standardGroupList.indexOf(group3);
return (pt < 0 || Clazz.doubleToInt(pt / 6) + 1 >= 42);
}, "~S");
Clazz.defineMethod(c$, "toStdAmino3", 
function(g1){
if (g1.length == 0) return "";
var s =  new JU.SB();
var pt = JM.BioResolver.knownGroupID("==A");
if (pt < 0) {
for (var i = 1; i <= 20; i++) {
pt = JM.BioResolver.knownGroupID(JM.BioResolver.predefinedGroup3Names[i]);
JM.BioResolver.htGroup.put("==" + JM.BioResolver.predefinedGroup1Names[i], Short.$valueOf(pt));
}
}for (var i = 0, n = g1.length; i < n; i++) {
var ch = g1.charAt(i);
pt = JM.BioResolver.knownGroupID("==" + ch);
if (pt < 0) pt = 23;
s.append(" ").append(JM.BioResolver.predefinedGroup3Names[pt]);
}
return s.toString().substring(1);
}, "~S");
Clazz.defineMethod(c$, "getGroupID", 
function(g3){
return JM.BioResolver.getGroupIdFor(g3);
}, "~S");
c$.getGroupIdFor = Clazz.defineMethod(c$, "getGroupIdFor", 
function(group3){
if (group3 != null) group3 = group3.trim();
var groupID = JM.BioResolver.knownGroupID(group3);
return (groupID == -1 ? JM.BioResolver.addGroup3Name(group3) : groupID);
}, "~S");
c$.addGroup3Name = Clazz.defineMethod(c$, "addGroup3Name", 
function(group3){
if (JM.BioResolver.group3NameCount == JM.Group.group3Names.length) JM.Group.group3Names = JU.AU.doubleLengthS(JM.Group.group3Names);
var groupID = JM.BioResolver.group3NameCount++;
JM.Group.group3Names[groupID] = group3;
JM.BioResolver.htGroup.put(group3, Short.$valueOf(groupID));
return groupID;
}, "~S");
c$.getStandardPdbHydrogenCount = Clazz.defineMethod(c$, "getStandardPdbHydrogenCount", 
function(group3){
var pt = JM.BioResolver.knownGroupID(group3);
return (pt < 0 || pt >= JM.BioResolver.pdbHydrogenCount.length ? -1 : JM.BioResolver.pdbHydrogenCount[pt]);
}, "~S");
c$.getSpecialAtomName = Clazz.defineMethod(c$, "getSpecialAtomName", 
function(atomID){
return JM.BioResolver.specialAtomNames[atomID];
}, "~N");
Clazz.defineMethod(c$, "getArgbs", 
function(tok){
switch (tok) {
case 2097166:
return JM.BioResolver.argbsNucleic;
case 2097154:
return JM.BioResolver.argbsAmino;
case 1073742144:
return JM.BioResolver.argbsShapely;
case 1153433601:
return JM.BioResolver.argbsChainAtom;
case 1612709894:
return JM.BioResolver.argbsChainHetero;
}
return null;
}, "~N");
Clazz.defineMethod(c$, "getBioModelSet", 
function(modelSet){
if (modelSet.bioModelset == null) modelSet.bioModelset =  new JM.BioModelSet().set(this.vwr, modelSet);
return modelSet.bioModelset;
}, "JM.ModelSet");
c$.htGroup =  new java.util.Hashtable();
c$.types =  Clazz.newArray(-1, [J.c.STR.HELIXPI, J.c.STR.HELIXALPHA, J.c.STR.SHEET, J.c.STR.HELIX310, J.c.STR.TURN]);
c$.mytypes =  Clazz.newIntArray(-1, [0, 2, 3, 4, 6]);
c$.htPdbBondInfo = null;
c$.pdbBondInfo =  Clazz.newArray(-1, ["", "N N CA HA C O CB HB?", "N N CA HA C O CB B CG G CD D NE HE CZ NH1 NH1 HH11@HH12 NH2 HH22@HH21", "N N CA HA C O CB B CG OD1 ND2 HD21@HD22", "N N CA HA C O CB B CG OD1", "N N CA HA C O CB B SG HG", "N N CA HA C O CB B CG G CD OE1 NE2 HE22@HE21", "N N CA HA C O CB B CG G CD OE1", "N N CA HA2@HA3 C O", "N N CA HA C O CB B CG CD2 ND1 CE1 ND1 HD1 CD2 HD2 CE1 HE1 NE2 HE2", "N N CA HA C O CB HB CG1 HG13@HG12 CG2 HG2? CD1 HD1?", "N N CA HA C O CB B CG HG CD1 HD1? CD2 HD2?", "N N CA HA C O CB B CG G CD HD2@HD3 CE HE3@HE2 NZ HZ?", "N N CA HA C O CB B CG G CE HE?", "N N CA HA C O CB B CG CD1 CD1 HD1 CD2 CE2 CD2 HD2 CE1 CZ CE1 HE1 CE2 HE2 CZ HZ", "N H CA HA C O CB B CG G CD D", "N N CA HA C O CB B OG HG", "N N CA HA C O CB HB OG1 HG1 CG2 HG2?", "N N CA HA C O CB B CG CD1 CD1 HD1 CD2 CE2 NE1 HE1 CE3 CZ3 CE3 HE3 CZ2 CH2 CZ2 HZ2 CZ3 HZ3 CH2 HH2", "N N CA HA C O CB B CG CD1 CD1 HD1 CD2 CE2 CD2 HD2 CE1 CZ CE1 HE1 CE2 HE2 OH HH", "N N CA HA C O CB HB CG1 HG1? CG2 HG2?", "N N CA HA C O CB B", "N N CA HA C O CB B CG G", "", "P OP1 C5' 5 C4' H4' C3' H3' C2' H2' O2' HO2' C1' H1' C8 N7 C8 H8 C5 C4 C6 O6 N1 H1 C2 N3 N2 H22@H21 O3' HO3' O5' HO5'", "P OP1 C5' 5 C4' H4' C3' H3' C2' H2' O2' HO2' C1' H1' C2 O2 N3 C4 N4 H41@H42 C5 C6 C5 H5 C6 H6 O3' HO3' O5' HO5'", "P OP1 C5' 5 C4' H4' C3' H3' C2' H2' O2' HO2' C1' H1' C8 N7 C8 H8 C5 C4 C6 N1 N6 H61@H62 C2 N3 C2 H2 O3' HO3' O5' HO5'", "P OP1 C5' 5 C4' H4' C3' H3' C2' 2 C1' H1' C2 O2 N3 H3 C4 O4 C5 C6 C7 H7? C6 H6 O3' HO3' O5' HO5'", "P OP1 C5' 5 C4' H4' C3' H3' C2' H2' O2' HO2' C1' H1' C2 O2 N3 H3 C4 O4 C5 C6 C5 H5 C6 H6 O3' HO3' O5' HO5'", "P OP1 C5' 5 C4' H4' C3' H3' C2' H2' O2' HO2' C1' H1' C8 N7 C8 H8 C5 C4 C6 O6 N1 H1 C2 N3 C2 H2 O3' HO3' O5' HO5'", "P OP1 C5' 5 C4' H4' C3' H3' C2' 2 C1' H1' C8 N7 C8 H8 C5 C4 C6 O6 N1 H1 C2 N3 N2 H22@H21 O3' HO3' O5' HO5'", "P OP1 C5' 5 C4' H4' C3' H3' C2' 2 C1' H1' C2 O2 N3 C4 N4 H41@H42 C5 C6 C5 H5 C6 H6 O3' HO3' O5' HO5'", "P OP1 C5' 5 C4' H4' C3' H3' C2' 2 C1' H1' C8 N7 C8 H8 C5 C4 C6 N1 N6 H61@H62 C2 N3 C2 H2 O3' HO3' O5' HO5'", "P OP1 C5' 5 C4' H4' C3' H3' C2' 2 C1' H1' C2 O2 N3 H3 C4 O4 C5 C6 C7 H7? C6 H6 O3' HO3' O5' HO5'", "P OP1 C5' 5 C4' H4' C3' H3' C2' 2 C1' H1' C2 O2 N3 H3 C4 O4 C5 C6 C5 H5 C6 H6 O3' HO3' O5' HO5'", "P OP1 C5' 5 C4' H4' C3' H3' C2' 2 C1' H1' C8 N7 C8 H8 C5 C4 C6 O6 N1 H1 C2 N3 C2 H2 O3' HO3' O5' HO5'"]);
c$.pdbHydrogenCount =  Clazz.newIntArray(-1, [0, 6, 16, 7, 6, 6, 9, 8, 4, 9, 12, 12, 14, 10, 10, 8, 6, 8, 11, 10, 10, 3, 5, 0, 13, 13, 13, -1, 12, 12, 13, 13, 13, 14, 12, 12]);
c$.group3Count = 0;
c$.predefinedGroup1Names =  Clazz.newCharArray(-1, ['\0', 'A', 'R', 'N', 'D', 'C', 'Q', 'E', 'G', 'H', 'I', 'L', 'K', 'M', 'F', 'P', 'S', 'T', 'W', 'Y', 'V', 'A', 'G', '?', 'G', 'C', 'A', 'T', 'U', 'I', 'G', 'C', 'A', 'T', 'U', 'I', 'G', 'C', 'A', 'T', 'U', 'I']);
c$.group3NameCount = 0;
c$.predefinedGroup3Names =  Clazz.newArray(-1, ["   ", "ALA", "ARG", "ASN", "ASP", "CYS", "GLN", "GLU", "GLY", "HIS", "ILE", "LEU", "LYS", "MET", "PHE", "PRO", "SER", "THR", "TRP", "TYR", "VAL", "ASX", "GLX", "UNK", "G  ", "C  ", "A  ", "T  ", "U  ", "I  ", "DG ", "DC ", "DA ", "DT ", "DU ", "DI ", "+G ", "+C ", "+A ", "+T ", "+U ", "+I ", "HOH", "DOD", "WAT", "UREA", "PO4", "SO4", "UNL"]);
c$.specialAtomNames =  Clazz.newArray(-1, [null, "N", "CA", "C", "O", "O1", "O5'", "C5'", "C4'", "C3'", "O3'", "C2'", "C1'", "P", "OD1", "OD2", "OE1", "OE2", "SG", null, null, null, null, null, null, null, null, null, null, null, null, null, "N1", "C2", "N3", "C4", "C5", "C6", "O2", "N7", "C8", "N9", "N4", "N2", "N6", "C5M", "O6", "O4", "S4", "C7", "H1", "H2", "H3", null, null, null, null, null, null, null, null, null, null, null, "OXT", "H", "1H", "2H", "3H", "HA", "1HA", "2HA", "H5T", "O5T", "O1P", "OP1", "O2P", "OP2", "O4'", "O2'", "1H5'", "2H5'", "H4'", "H3'", "1H2'", "2H2'", "2HO'", "H1'", "H3T", "HO3'", "HO5'", "HA2", "HA3", "HA2", "H5'", "H5''", "H2'", "H2''", "HO2'", "O3P", "OP3"]);
c$.ATOMID_MAX = JM.BioResolver.specialAtomNames.length;
c$.htSpecialAtoms = null;
c$.argbsAmino =  Clazz.newIntArray(-1, [0xFFBEA06E, 0xFFC8C8C8, 0xFF145AFF, 0xFF00DCDC, 0xFFE60A0A, 0xFFE6E600, 0xFF00DCDC, 0xFFE60A0A, 0xFFEBEBEB, 0xFF8282D2, 0xFF0F820F, 0xFF0F820F, 0xFF145AFF, 0xFFE6E600, 0xFF3232AA, 0xFFDC9682, 0xFFFA9600, 0xFFFA9600, 0xFFB45AB4, 0xFF3232AA, 0xFF0F820F, 0xFFFF69B4, 0xFFFF69B4, 0xFFBEA06E]);
c$.argbsNucleic =  Clazz.newIntArray(-1, [0xFFBEA06E, 0xFFA0A0A0, 0xFF0F820F, 0xFFE6E600, 0xFFE60A0A, 0xFF145AFF, 0xFF00DCDC, 0xFF00DCDC, 0xFF0F820F, 0xFFE6E600, 0xFFE60A0A, 0xFF145AFF, 0xFF00DCDC, 0xFF00DCDC, 0xFF0F820F, 0xFFE6E600, 0xFFE60A0A, 0xFF145AFF, 0xFF00DCDC, 0xFF00DCDC]);
c$.argbsChainAtom =  Clazz.newIntArray(-1, [0xFFffffff, 0xFFC0D0FF, 0xFFB0FFB0, 0xFFFFC0C8, 0xFFFFFF80, 0xFFFFC0FF, 0xFFB0F0F0, 0xFFFFD070, 0xFFF08080, 0xFFF5DEB3, 0xFF00BFFF, 0xFFCD5C5C, 0xFF66CDAA, 0xFF9ACD32, 0xFFEE82EE, 0xFF00CED1, 0xFF00FF7F, 0xFF3CB371, 0xFF00008B, 0xFFBDB76B, 0xFF006400, 0xFF800000, 0xFF808000, 0xFF800080, 0xFF008080, 0xFFB8860B, 0xFFB22222]);
c$.argbsChainHetero =  Clazz.newIntArray(-1, [0xFFffffff, -7298865, -8335464, -3174224, -3158160, -3174193, -8339264, -3170208, -4173712, -3821949, -16734257, -4895668, -11094638, -7686870, -4296002, -16730463, -16724113, -13329567, -16777029, -5922981, -16739328, -5242880, -5197824, -5242704, -16731984, -1526253, -4050382]);
c$.argbsShapely =  Clazz.newIntArray(-1, [0xFFFF00FF, 0xFF00007C, 0xFFFF7C70, 0xFF8CFF8C, 0xFFA00042, 0xFFFFFF70, 0xFFFF4C4C, 0xFF660000, 0xFFFFFFFF, 0xFF7070FF, 0xFF004C00, 0xFF455E45, 0xFF4747B8, 0xFF534C52, 0xFFB8A042, 0xFF525252, 0xFFFF7042, 0xFFB84C00, 0xFF4F4600, 0xFF8C704C, 0xFFFF8CFF, 0xFFFF00FF, 0xFFFF00FF, 0xFFFF00FF, 0xFFFF7070, 0xFFFF8C4B, 0xFFA0A0FF, 0xFFA0FFA0, 0xFFFF8080, 0xFF80FFFF, 0xFFFF7070, 0xFFFF8C4B, 0xFFA0A0FF, 0xFFA0FFA0, 0xFFFF8080, 0xFF80FFFF, 0xFFFF7070, 0xFFFF8C4B, 0xFFA0A0FF, 0xFFA0FFA0, 0xFFFF8080, 0xFF80FFFF]);
{
{
}}});
;//5.0.1-v7 Mon May 19 15:33:10 CDT 2025
