Changeset 3a5de5 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:

b7fe6e

Parents:

6dfa37

git-author:

Frederik Heber <frederik.heber@…> (06/27/17 21:10:02)

git-committer:

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

Message:

ForceAnnealing no longer resets forces, AnalyseFragmentResults now sets forces.

• before we added onto force vector in AnalyseFragmentResults.
• if we do not reset forces in ForceAnnealing we can inspect the force components in the output file along the annealing run.

File:

• src/Dynamics/ForceAnnealing.hpp (modified) (4 diffs)

src/Dynamics/ForceAnnealing.hpp

@@ -197 +197 @@
                         //std::cout << "Id of atom is " << (*iter)->getId() << std::endl;
 //        (*iter)->VelocityVerletUpdateU((*iter)->getId(), CurrentTimeStep-1, Deltat, IsAngstroem);
-
-                        // reset force vector for next step except on final one
-                        if (currentStep != maxSteps)
-                          (*iter)->setAtomicForce(zeroVec);
-                }
-
-                LOG(1, "STATUS: Largest remaining force components at step #"
-                    << currentStep << " are " << maxComponents);
-
-                // are we in final step? Remember to reset static entities
-                if (currentStep == maxSteps) {
-                  LOG(2, "DEBUG: Final step, resetting values");
-                  reset();
                 }
   }
@@ -503 +490 @@
         if (currentGradient[i] > maxComponents[i])
           maxComponents[i] = currentGradient[i];
-
-      // reset force vector for next step except on final one
-      if (currentStep != maxSteps)
-        walker.setAtomicForce(zeroVec);
     }
 
@@ -517 +500 @@
       ASSERT( walker != NULL,
           "ForceAnnealing() - walker with id "+toString(atomid)+" has suddenly disappeared.");
+      LOG(3, "DEBUG: Applying update " << update << " to atom #" << atomid
+          << ", namely " << *walker);
       walker->setPosition( walker->getPosition() + update );
-      walker->setAtomicVelocity(update);
-      LOG(3, "DEBUG: Applying update " << update << " to atom " << *walker);
     }
   }
@@ -530 +513 @@
     currentDeltat = 0.;
     currentStep = 0;
-
-    // reset (artifical) velocities
-    for(typename AtomSetMixin<T>::iterator iter = AtomicForceManipulator<T>::atoms.begin();
-        iter != AtomicForceManipulator<T>::atoms.end(); ++iter)
-      (*iter)->setAtomicVelocity(zeroVec);
   }