Changeset 5f18f1 for src/Dynamics/ForceAnnealing.hpp

Timestamp:

Aug 2, 2017, 9:40:02 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

bef5b3

Parents:

f10066

git-author:

Frederik Heber <frederik.heber@…> (08/02/17 21:40:00)

git-committer:

Frederik Heber <frederik.heber@…> (08/02/17 21:40:02)

Message:

tempcommit: Further fixing to how steps are treated.

• last but two is the old step
• last but one is the current step (we use its position and gradient).
• last is the on we updated (we assume position has been copied).

File:

• src/Dynamics/ForceAnnealing.hpp (modified) (6 diffs)

src/Dynamics/ForceAnnealing.hpp

@@ -102 +102 @@
   {
     // make sum of forces equal zero
-    AtomicForceManipulator<T>::correctForceMatrixForFixedCenterOfMass(_offset, _CurrentTimeStep);
+    AtomicForceManipulator<T>::correctForceMatrixForFixedCenterOfMass(
+        _offset,
+        _CurrentTimeStep-1>=0 ? _CurrentTimeStep - 1 : 0);
 
     // are we in initial step? Then set static entities
@@ -151 +153 @@
                         // atom's force vector gives steepest descent direction
                         const Vector oldPosition = (*iter)->getPositionAtStep(CurrentTimeStep-2 >= 0 ? CurrentTimeStep - 2 : 0);
-                        const Vector currentPosition = (*iter)->getPositionAtStep(CurrentTimeStep);
+                        const Vector currentPosition = (*iter)->getPositionAtStep(CurrentTimeStep-1>=0 ? CurrentTimeStep - 1 : 0);
                         const Vector oldGradient = (*iter)->getAtomicForceAtStep(CurrentTimeStep-2 >= 0 ? CurrentTimeStep - 2 : 0);
-                        const Vector currentGradient = (*iter)->getAtomicForceAtStep(CurrentTimeStep);
+                        const Vector currentGradient = (*iter)->getAtomicForceAtStep(CurrentTimeStep-1>=0 ? CurrentTimeStep - 1 : 0);
       LOG(4, "DEBUG: oldPosition for atom " << **iter << " is " << oldPosition);
       LOG(4, "DEBUG: currentPosition for atom " << **iter << " is " << currentPosition);
@@ -314 +316 @@
     RemnantGradient_per_atom_t RemnantGradient_per_atom;
     for (size_t timestep = 0; timestep <= 1; ++timestep) {
-      const size_t CurrentStep = CurrentTimeStep-2*timestep >= 0 ? CurrentTimeStep - 2*timestep : 0;
+      const size_t CurrentStep = CurrentTimeStep-timestep-1 >= 0 ? CurrentTimeStep-timestep-1 : 0;
       LOG(2, "DEBUG: CurrentTimeStep is " << CurrentTimeStep
           << ", timestep is " << timestep
@@ -427 +429 @@
             << (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(CurrentTimeStep);
+        const Vector &currentPosition = bondatom[side]->getPositionAtStep(CurrentTimeStep-1>=0 ? CurrentTimeStep - 1 : 0);
         const Vector PositionDifference = currentPosition - oldPosition;
         LOG(4, "DEBUG: old position is " << oldPosition);
@@ -476 +478 @@
       atom &walker = *(*iter);
       // extract largest components for showing progress of annealing
-      const Vector currentGradient = walker.getAtomicForceAtStep(CurrentTimeStep);
+      const Vector currentGradient = walker.getAtomicForceAtStep(CurrentTimeStep-1>=0 ? CurrentTimeStep-1 : 0);
       for(size_t i=0;i<NDIM;++i)
         if (currentGradient[i] > maxComponents[i])
@@ -503 +505 @@
       LOG(3, "DEBUG: Applying update " << update << " to atom #" << atomid
           << ", namely " << *walker);
-      walker->setPosition( walker->getPosition() + update - CommonTranslation);
+      walker->setPosition(
+          walker->getPositionAtStep(CurrentTimeStep-1>=0 ? CurrentTimeStep - 1 : 0)
+          + update - CommonTranslation);
 //      walker->setAtomicForce( RemnantGradient_per_atom[walker->getId()] );
     }