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

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);
@@ -90 +93 @@
 
 
-void atom::UpdateStep(const unsigned int _step)
-{
-  LOG(4,"atom::UpdateStep() called.");
+void atom::UpdateSteps()
+{
+  LOG(4,"atom::UpdateSteps() called.");
   // append to position, velocity and force vector
-  AtomInfo::AppendTrajectoryStep(WorldTime::getTime()+1);
+  AtomInfo::AppendTrajectoryStep();
   // append to ListOfBonds vector
-  BondedParticleInfo::AppendTrajectoryStep(WorldTime::getTime()+1);
-}
-
-void atom::removeStep(const unsigned int _step)
-{
-  LOG(4,"atom::removeStep() called.");
+  BondedParticleInfo::AppendTrajectoryStep();
+}
+
+void atom::removeSteps()
+{
+  LOG(4,"atom::removeSteps() called.");
   // append to position, velocity and force vector
-  AtomInfo::removeTrajectoryStep(_step);
+  AtomInfo::removeTrajectoryStep();
   // append to ListOfBonds vector
-  BondedParticleInfo::removeTrajectoryStep(_step);
+  BondedParticleInfo::removeTrajectoryStep();
 }
 
@@ -310 +313 @@
 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;