Changes in src/Atom/atom_bondedparticleinfo.cpp [7e51e1:8cc22f]

File:

• src/Atom/atom_bondedparticleinfo.cpp (modified) (2 diffs)

src/Atom/atom_bondedparticleinfo.cpp

@@ -57 +57 @@
 {}
 
-void BondedParticleInfo::AppendTrajectoryStep()
+void BondedParticleInfo::AppendTrajectoryStep(const unsigned int _step)
 {
-  ListOfBonds.push_back(BondList());
+  ListOfBonds.insert( std::make_pair(_step, emptyList) );
   LOG(5,"BondedParticleInfo::AppendTrajectoryStep() called, size is " << ListOfBonds.size());
 }
 
-void BondedParticleInfo::removeTrajectoryStep()
+void BondedParticleInfo::removeTrajectoryStep(const unsigned int _step)
 {
-  ListOfBonds.pop_back();
+  ListOfBonds.erase(_step);
   LOG(5,"BondedParticleInfo::removeTrajectoryStep() called, size is " << ListOfBonds.size());
 }
@@ -71 +71 @@
 const BondList& BondedParticleInfo::getListOfBonds() const
 {
-  if(WorldTime::getTime() < ListOfBonds.size())
-    return ListOfBonds[WorldTime::getTime()];
-  else
-    return emptyList;
+  return getListOfBondsAtStep(WorldTime::getTime());
 }
-
-//BondList& BondedParticleInfo::getListOfBonds()
-//{
-//  // todo: here we actually need a container on whose destruction notifiy is emitted, i.e.
-//  // similar or simply an ObservedContainer.
-//  OBSERVE;
-//  NOTIFY(AtomObservable::BondsAdded);
-//  const unsigned int size = ListOfBonds.size();
-//  ASSERT(WorldTime::getTime() <= size,
-//      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
-//      +toString(WorldTime::getTime())
-//      +" not in [0,"+toString(size)+"].");
-//  if (WorldTime::getTime() == size) {
-//    UpdateSteps();
-//  }
-//  return ListOfBonds[WorldTime::getTime()];
-//}
 
 const BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step) const
 {
-  if(_step < ListOfBonds.size())
-    return ListOfBonds[_step];
-  else
-    return emptyList;
+  BondTrajectory_t::const_iterator iter =
+    ListOfBonds.find(_step);
+  if (iter != ListOfBonds.end())
+    return iter->second;
+  return emptyList;
 }
-
-//BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step)
-//{
-//  const unsigned int size = ListOfBonds.size();
-//  ASSERT(_step <= size,
-//      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
-//      +toString(_step)
-//      +" not in [0,"+toString(size)+"].");
-//  if (_step == size) {
-//    UpdateSteps();
-//  }
-//  return ListOfBonds[_step];
-//}