Changeset 866dec for src

Timestamp:

Apr 10, 2018, 6:43:11 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization_continued, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, PythonUI_with_named_parameters, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

2bb3be

Parents:

216840

git-author:

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

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:11)

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.
• TESTFIX: data files for regression test AnalyseFragmentResults OBC and PBC changed because of modified way of resetting forces.

Location:

src

Files:

• Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) (4 diffs)
• Dynamics/ForceAnnealing.hpp (modified) (4 diffs)

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -585 +585 @@
 }
 
-static void AddForces(
+static void SetForces(
     const IndexedVectors::indexedvectors_t &_forces,
     const bool _IsAngstroem)
@@ -603 +603 @@
     atom *_atom = World::getInstance().getAtom(AtomById(index));
     if(_atom != NULL)
-      _atom->setAtomicForce(_atom->getAtomicForce() + ForceVector);
+      _atom->setAtomicForce(ForceVector);
     else
       ELOG(2, "Could not find atom to id " << index << ".");
@@ -687 +687 @@
             shortrangeresults.Result_Force_fused.back()
             ).getVectors();
-    AddForces(shortrange_forces,IsAngstroem);
+    SetForces(shortrange_forces,IsAngstroem);
   } else {
     LOG(1, "INFO: Full molecule not loaded, hence will not add forces to atoms.");
@@ -760 +760 @@
               longrangeresults.Result_ForcesLongRangeIntegrated_fused.back()
               ).getVectors();
-      AddForces(longrange_forces,IsAngstroem);
+      SetForces(longrange_forces,IsAngstroem);
     } else {
       LOG(1, "INFO: Full molecule not loaded, hence will not add forces to atoms.");

src/Dynamics/ForceAnnealing.hpp

@@ -187 +187 @@
       //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();
     }
   }
@@ -327 +314 @@
         if (currentGradient[i] > maxComponents[i])
           maxComponents[i] = currentGradient[i];
-
-      // reset force vector for next step except on final one
-      if (currentStep != maxSteps)
-        (*iter)->setAtomicForce(zeroVec);
     }
     // apply the gathered updates
@@ -340 +323 @@
       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);
     }
   }
@@ -353 +336 @@
     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);
   }