Changeset f10066 for src/Dynamics

Timestamp:

Aug 2, 2017, 9:39:33 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

5f18f1

Parents:

26de2a

Message:

tempcommit: In ForceAnnealing currentStep was used in some places, which is just meant for internal counting.

File:

• src/Dynamics/ForceAnnealing.hpp (modified) (4 diffs)

src/Dynamics/ForceAnnealing.hpp

@@ -295 +295 @@
         AtomicForceManipulator<T>::atoms.begin(),
         AtomicForceManipulator<T>::atoms.end(),
-        currentStep);
+        CurrentTimeStep);
     const BondVectors::container_t &sorted_bonds = bv.getSorted();
 
@@ -370 +370 @@
 
     LOG(3, "DEBUG: current step is " << currentStep << ", given time step is " << CurrentTimeStep);
-    const BondVectors::mapped_t bondvectors = bv.getBondVectorsAtStep(currentStep);
+    const BondVectors::mapped_t bondvectors = bv.getBondVectorsAtStep(CurrentTimeStep);
 
     for (BondVectors::container_t::const_iterator bondsiter = sorted_bonds.begin();
@@ -427 +427 @@
             << (side == leftside ? "left" : "right") << " side of bond is " << currentGradient);
         const Vector &oldPosition = bondatom[side]->getPositionAtStep(CurrentTimeStep-2 >= 0 ? CurrentTimeStep - 2 : 0);
-        const Vector &currentPosition = bondatom[side]->getPositionAtStep(currentStep);
+        const Vector &currentPosition = bondatom[side]->getPositionAtStep(CurrentTimeStep);
         const Vector PositionDifference = currentPosition - oldPosition;
         LOG(4, "DEBUG: old position is " << oldPosition);
@@ -476 +476 @@
       atom &walker = *(*iter);
       // extract largest components for showing progress of annealing
-      const Vector currentGradient = walker.getAtomicForce();
+      const Vector currentGradient = walker.getAtomicForceAtStep(CurrentTimeStep);
       for(size_t i=0;i<NDIM;++i)
         if (currentGradient[i] > maxComponents[i])