Changeset 8270be for src/Actions/MoleculeAction/ForceAnnealingAction.cpp

Timestamp:

Jul 20, 2017, 9:38:38 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

6dfa37

Parents:

1050ac

git-author:

Frederik Heber <frederik.heber@…> (06/27/17 21:03:16)

git-committer:

Frederik Heber <frederik.heber@…> (07/20/17 09:38:38)

Message:

FIX: ForceAnnealing would not reset force components prior to loading forces from file.

File:

• src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) (1 diff)

src/Actions/MoleculeAction/ForceAnnealingAction.cpp

@@ -95 +95 @@
       Walker->setPositionAtStep(CurrentStep+1,
           Walker->getPositionAtStep(CurrentStep));
-      Walker->setAtomicVelocityAtStep(CurrentStep+1,
-          Walker->getAtomicVelocityAtStep(CurrentStep));
-      Walker->setAtomicForceAtStep(CurrentStep+1,
-          Walker->getAtomicForceAtStep(CurrentStep));
+      if (!params.forcesfile.get().string().empty()) {
+        // don't use forces or velocities from old step
+        Walker->setAtomicVelocityAtStep(CurrentStep+1, zeroVec);
+        Walker->setAtomicForceAtStep(CurrentStep+1, zeroVec);
+      } else {
+        // force have already been calculated, hence copy them
+        Walker->setAtomicVelocityAtStep(CurrentStep+1,
+            Walker->getAtomicVelocityAtStep(CurrentStep));
+        Walker->setAtomicForceAtStep(CurrentStep+1,
+            Walker->getAtomicForceAtStep(CurrentStep));
+      }
     }
     // increment to next time step: re-creates bond graph