Changeset 7ef5d32 for src/Dynamics/ForceAnnealing.hpp

Timestamp:

Aug 2, 2017, 9:21:37 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

26de2a

Parents:

504492

Message:

tempcommit: With DoOutput() removed, i.e. always true, we need to look behind two steps.

File:

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

src/Dynamics/ForceAnnealing.hpp

@@ -151 +151 @@
                         // atom's force vector gives steepest descent direction
                         const Vector oldPosition = (*iter)->getPositionAtStep(CurrentTimeStep-2 >= 0 ? CurrentTimeStep - 2 : 0);
-                        const Vector currentPosition = (*iter)->getPosition();
+                        const Vector currentPosition = (*iter)->getPositionAtStep(CurrentTimeStep);
                         const Vector oldGradient = (*iter)->getAtomicForceAtStep(CurrentTimeStep-2 >= 0 ? CurrentTimeStep - 2 : 0);
-                        const Vector currentGradient = (*iter)->getAtomicForce();
+                        const Vector currentGradient = (*iter)->getAtomicForceAtStep(CurrentTimeStep);
       LOG(4, "DEBUG: oldPosition for atom " << **iter << " is " << oldPosition);
       LOG(4, "DEBUG: currentPosition for atom " << **iter << " is " << currentPosition);
@@ -314 +314 @@
     RemnantGradient_per_atom_t RemnantGradient_per_atom;
     for (size_t timestep = 0; timestep <= 1; ++timestep) {
-      const size_t CurrentStep = CurrentTimeStep-timestep >= 0 ? CurrentTimeStep - timestep : 0;
+      const size_t CurrentStep = CurrentTimeStep-2*timestep >= 0 ? CurrentTimeStep - 2*timestep : 0;
       LOG(2, "DEBUG: CurrentTimeStep is " << CurrentTimeStep
           << ", timestep is " << timestep