Changes in src/atom_bondedparticle.cpp [952f38:83f176]

File:

• src/atom_bondedparticle.cpp (modified) (4 diffs)

src/atom_bondedparticle.cpp

@@ +1 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
 /*
  * atom_bondedparticle.cpp
@@ -5 +12 @@
  *      Author: heber
  */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
 
 #include "Helpers/MemDebug.hpp"
@@ -152 +164 @@
   NoBonds = CountBonds();
   //Log() << Verbose(3) << "Walker " << *this << ": " << (int)this->type->NoValenceOrbitals << " > " << NoBonds << "?" << endl;
-  if ((int)(type->NoValenceOrbitals) > NoBonds) { // we have a mismatch, check all bonding partners for mismatch
+  if ((int)(getType()->getNoValenceOrbitals()) > 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 << " > " << OtherNoBonds << "?" << endl;
-      if ((int)(OtherWalker->type->NoValenceOrbitals) > OtherNoBonds) { // check if possible candidate
+      if ((int)(OtherWalker->getType()->getNoValenceOrbitals()) > OtherNoBonds) { // check if possible candidate
         if ((CandidateBond == NULL) || (ListOfBonds.size() > OtherWalker->ListOfBonds.size())) { // pick the one with fewer number of bonds first
           CandidateBond = (*Runner);
@@ -189 +201 @@
 };
 
+std::ostream & BondedParticle::operator << (std::ostream &ost) const
+{
+  ParticleInfo::operator<<(ost);
+  ost << "," << getPosition();
+  return ost;
+}
+
+std::ostream & operator << (std::ostream &ost, const BondedParticle &a)
+{
+  a.ParticleInfo::operator<<(ost);
+  ost << "," << a.getPosition();
+  return ost;
+}
+