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

File:

• src/Atom/atom.cpp (modified) (3 diffs)

src/Atom/atom.cpp

@@ -69 +69 @@
     mol(0)
 {
-  AtomicPosition = pointer->AtomicPosition; // copy trajectory of coordination
-  AtomicVelocity = pointer->AtomicVelocity; // copy trajectory of velocity
-  AtomicForce = pointer->AtomicForce;
   // sign on to global atom change tracker
   AtomObserver::getInstance().AtomInserted(this);
@@ -93 +90 @@
 
 
-void atom::UpdateSteps()
-{
-  LOG(4,"atom::UpdateSteps() called.");
+void atom::UpdateStep(const unsigned int _step)
+{
+  LOG(4,"atom::UpdateStep() called.");
   // append to position, velocity and force vector
-  AtomInfo::AppendTrajectoryStep();
+  AtomInfo::AppendTrajectoryStep(WorldTime::getTime()+1);
   // append to ListOfBonds vector
-  BondedParticleInfo::AppendTrajectoryStep();
-}
-
-void atom::removeSteps()
-{
-  LOG(4,"atom::removeSteps() called.");
+  BondedParticleInfo::AppendTrajectoryStep(WorldTime::getTime()+1);
+}
+
+void atom::removeStep(const unsigned int _step)
+{
+  LOG(4,"atom::removeStep() called.");
   // append to position, velocity and force vector
-  AtomInfo::removeTrajectoryStep();
+  AtomInfo::removeTrajectoryStep(_step);
   // append to ListOfBonds vector
-  BondedParticleInfo::removeTrajectoryStep();
+  BondedParticleInfo::removeTrajectoryStep(_step);
 }
 
@@ -313 +310 @@
 atom* NewAtom(atomId_t _id){
   atom * res = new atom();
-  // extent trajectory to current time step
-  const size_t CurrentTime = WorldTime::getTime();
-  for (size_t step = res->getTrajectorySize(); step <= CurrentTime; ++step)
-    res->UpdateSteps();
   res->setId(_id);
   return res;