Changeset c4a725 for src/Dynamics

Timestamp:

Aug 2, 2017, 8:26:29 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

ef59aa

Parents:

ccbdf4

Message:

tempcommit: No more default anneal() without bondgrapg, and can't store remnant gradient in force.

File:

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

src/Dynamics/ForceAnnealing.hpp

@@ -120 +120 @@
       if (_UseBondgraph)
         annealWithBondGraph(_CurrentTimeStep, _offset, maxComponents);
-      anneal(_CurrentTimeStep, _offset, maxComponents);
+      // cannot store RemnantGradient in Atom's Force as it ruins BB stepwidth calculation
+      else
+        anneal(_CurrentTimeStep, _offset, maxComponents);
     }
 
@@ -487 +489 @@
       LOG(3, "DEBUG: Applying update " << update << " to atom #" << atomid
           << ", namely " << *walker);
-      walker->setPosition( walker->getPosition() + update );
-      walker->setAtomicForce( RemnantGradient_per_atom[walker->getId()] );
+      walker->setPosition( walker->getPosition() + update - CommonTranslation);
+//      walker->setAtomicForce( RemnantGradient_per_atom[walker->getId()] );
     }
   }