Changeset 8bfb58 for src/Dynamics/ForceAnnealing.hpp

Timestamp:

Aug 2, 2017, 8:28:00 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

a78360

Parents:

ac79b2

Message:

tempcommit: Center of weight translation removed from GatheredUpdates.

File:

• src/Dynamics/ForceAnnealing.hpp (modified) (1 diff)

src/Dynamics/ForceAnnealing.hpp

@@ -485 +485 @@
     }
 
+    // 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();