Changes in src/atom_bondedparticle.cpp [717e0c:791138]

File:

• src/atom_bondedparticle.cpp (modified) (2 diffs)

src/atom_bondedparticle.cpp

@@ -121 +121 @@
   bond *CandidateBond = NULL;
 
+  NoBonds = CountBonds();
   //Log() << Verbose(3) << "Walker " << *this << ": " << (int)this->type->NoValenceOrbitals << " > " << NoBonds << "?" << endl;
-  NoBonds = CountBonds();
   if ((int)(type->NoValenceOrbitals) > NoBonds) { // we have a mismatch, check all bonding partners for mismatch
     for (BondList::const_iterator Runner = ListOfBonds.begin(); Runner != ListOfBonds.end(); (++Runner)) {
       OtherWalker = (*Runner)->GetOtherAtom(this);
       OtherNoBonds = OtherWalker->CountBonds();
-      //Log() << Verbose(3) << "OtherWalker " << *OtherWalker << ": " << (int)OtherWalker->type->NoValenceOrbitals << " > " << NoBonds << "?" << endl;
-      if ((int)(OtherWalker->type->NoValenceOrbitals) > NoBonds) { // check if possible candidate
+      //Log() << Verbose(3) << "OtherWalker " << *OtherWalker << ": " << (int)OtherWalker->type->NoValenceOrbitals << " > " << OtherNoBonds << "?" << endl;
+      if ((int)(OtherWalker->type->NoValenceOrbitals) > OtherNoBonds) { // check if possible candidate
         if ((CandidateBond == NULL) || (ListOfBonds.size() > OtherWalker->ListOfBonds.size())) { // pick the one with fewer number of bonds first
           CandidateBond = (*Runner);
@@ -137 +137 @@
     if ((CandidateBond != NULL)) {
       CandidateBond->BondDegree++;
-      Log() << Verbose(2) << "Increased bond degree for bond " << *CandidateBond << "." << endl;
+      //Log() << Verbose(2) << "Increased bond degree for bond " << *CandidateBond << "." << endl;
     } else {
-      //Log() << Verbose(2) << "Could not find correct degree for atom " << *this << "." << endl;
+      eLog() << Verbose(2) << "Could not find correct degree for atom " << *this << "." << endl;
       FalseBondDegree++;
     }