Changeset 05a2c5 for src/Atom

Timestamp:

May 8, 2017, 2:00:10 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_goodresults, ForceAnnealing_tocheck

Children:

c1446cd

Parents:

f97bcc

git-author:

Frederik Heber <heber@…> (03/23/17 17:11:47)

git-committer:

Frederik Heber <frederik.heber@…> (05/08/17 14:00:10)

Message:

FIX: Fixing the use of the trajectories that were changed to maps.

• as the atom's trajectories are now stored inside a map, i.e. not every step necessarily needs to be present, there will still some places in the code that were meant for the old vector storing.
• Atom::UpdateStep() updates the current step, not the future step.
• AtomInfo::append/removeTrajectoryStep() now no longer ASSERT that the step is not the current one. Due to the trajectory in map concept (with current it simply sought by lower_bound()) this is no longer necessary.
• HydrogenPool no longer adds all trajectory steps till current time.
• World has commented out code for also copying the current atom positions in case a new time step is added, but this is not used as so far we do not recognize whether it is a new time step ... and also it is not really necessary.

Location:

src/Atom

Files:

• atom.cpp (modified) (1 diff)
• atom_atominfo.cpp (modified) (2 diffs)

src/Atom/atom.cpp

@@ -103 +103 @@
   LOG(4,"atom::UpdateStep() called.");
   // append to position, velocity and force vector
-  AtomInfo::AppendTrajectoryStep(WorldTime::getTime()+1);
+  AtomInfo::AppendTrajectoryStep(WorldTime::getTime());
   // append to ListOfBonds vector
-  BondedParticleInfo::AppendTrajectoryStep(WorldTime::getTime()+1);
+  BondedParticleInfo::AppendTrajectoryStep(WorldTime::getTime());
 }
 

src/Atom/atom_atominfo.cpp

@@ -91 +91 @@
 void AtomInfo::AppendTrajectoryStep(const unsigned int _step)
 {
-  ASSERT (WorldTime::getTime() != _step,
-      "AtomInfo::AppendTrajectoryStep() - cannot append current time step.");
   NOTIFY(TrajectoryChanged);
   AtomicPosition.insert( std::make_pair(_step, zeroVec) );
@@ -105 +103 @@
 void AtomInfo::removeTrajectoryStep(const unsigned int _step)
 {
-  ASSERT (WorldTime::getTime() != _step,
-      "AtomInfo::removeTrajectoryStep() - cannot remove current time step.");
   NOTIFY(TrajectoryChanged);
   AtomicPosition.erase(_step);