Changeset 8d3610 for src/Dynamics/ForceAnnealing.hpp

Timestamp:

Nov 12, 2017, 8:49:56 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued_betteresults

Children:

aad989

Parents:

30e1a4

git-author:

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

git-committer:

Frederik Heber <frederik.heber@…> (11/12/17 08:49:56)

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()] );