Changeset 90050b for src

Timestamp:

Apr 10, 2018, 6:43:31 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

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

Children:

441d40

Parents:

07d4b1

git-author:

Frederik Heber <frederik.heber@…> (08/02/17 20:28:00)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:31)

Message:

Center of weight translation removed from GatheredUpdates.

File:

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

src/Dynamics/ForceAnnealing.hpp

@@ -501 +501 @@
     }
 
+    // remove center of weight translation from gathered updates
+    Vector CommonTranslation;
+    for (std::map<atomId_t, Vector>::const_iterator iter = GatheredUpdates.begin();
+        iter != GatheredUpdates.end(); ++iter) {
+      const Vector &update = iter->second;
+      CommonTranslation += update;
+    }
+    CommonTranslation *= 1./(double)GatheredUpdates.size();
+    LOG(3, "DEBUG: Subtracting common translation " << CommonTranslation
+        << " from all updates.");
+
     // apply the gathered updates and set remnant gradients for atomic annealing
     for (std::map<atomId_t, Vector>::const_iterator iter = GatheredUpdates.begin();
@@ -513 +524 @@
       walker->setPosition(
           walker->getPositionAtStep(CurrentTimeStep-1>=0 ? CurrentTimeStep - 1 : 0)
-          + update);
+          + update - CommonTranslation);
       walker->setAtomicVelocity(update);
 //      walker->setAtomicForce( RemnantGradient_per_atom[walker->getId()] );