Changeset b7fe6e for src/Dynamics

Timestamp:

Jul 20, 2017, 9:38:38 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

698308

Parents:

3a5de5

git-author:

Frederik Heber <frederik.heber@…> (06/27/17 21:13:13)

git-committer:

Frederik Heber <frederik.heber@…> (07/20/17 09:38:38)

Message:

ForceAnnealing::anneal() now only once reduces deltat.

File:

• src/Dynamics/ForceAnnealing.hpp (modified) (2 diffs)

src/Dynamics/ForceAnnealing.hpp

@@ -146 +146 @@
       Vector &maxComponents)
   {
+    bool deltat_decreased = false;
                 for(typename AtomSetMixin<T>::iterator iter = AtomicForceManipulator<T>::atoms.begin();
                     iter != AtomicForceManipulator<T>::atoms.end(); ++iter) {
@@ -180 +181 @@
                             maxComponents[i] = currentGradient[i];
 
-                        // are we in initial step? Then don't check against velocity
-                        if ((currentStep > 1) && (!(*iter)->getAtomicVelocity().IsZero()))
-                                // update with currentDelta tells us how the current gradient relates to
-                                // the last one: If it has become larger, reduce currentDelta
-                                if ((PositionUpdate.ScalarProduct((*iter)->getAtomicVelocity()) < 0)
-                                    && (currentDeltat > MinimumDeltat)) {
-                                  currentDeltat = .5*currentDeltat;
-                                  LOG(2, "DEBUG: Upgrade in other direction: " << PositionUpdate.NormSquared()
-                                      << " > " << (*iter)->getAtomicVelocity().NormSquared()
-                                      << ", decreasing deltat: " << currentDeltat);
+                        // steps may go back and forth again (updates are of same magnitude but
+                        // have different sign: Check whether this is the case and one step with
+                        // deltat to interrupt this sequence
+                        if ((currentStep > 1) && (!PositionDifference.IsZero()))
+                                if ((PositionUpdate.ScalarProduct(PositionDifference) < 0)
+                                    && (fabs(PositionUpdate.NormSquared()-PositionDifference.NormSquared()) < 1e-3)) {
+                                  // for convergence we want a null sequence here, too
+                                  if (!deltat_decreased) {
+            deltat_decreased = true;
+            currentDeltat = .5*currentDeltat;
+                                  }
+                                  LOG(2, "DEBUG: Upgrade in other direction: " << PositionUpdate
+                                      << " > " << PositionDifference
+                                      << ", using deltat: " << currentDeltat);
                                   PositionUpdate = currentDeltat * currentGradient;
                         }
+
                         // finally set new values
                         (*iter)->setPosition(currentPosition + PositionUpdate);
-                        (*iter)->setAtomicVelocity(PositionUpdate);
-                        //std::cout << "Id of atom is " << (*iter)->getId() << std::endl;
-//        (*iter)->VelocityVerletUpdateU((*iter)->getId(), CurrentTimeStep-1, Deltat, IsAngstroem);
                 }
   }