Changeset 5f18f1 for src/Actions/MoleculeAction/ForceAnnealingAction.cpp

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

src/Actions/MoleculeAction/ForceAnnealingAction.cpp

@@ -113 +113 @@
           Walker->getPositionAtStep(CurrentStep));
       // force have already been calculated, hence copy them
-      Walker->setAtomicVelocityAtStep(CurrentStep+1,
-          Walker->getAtomicVelocityAtStep(CurrentStep));
-      Walker->setAtomicForceAtStep(CurrentStep+1,
-          Walker->getAtomicForceAtStep(CurrentStep));
+      // the force to look at is always the one from the last step
+//      Walker->setAtomicVelocityAtStep(CurrentStep+1,
+//          Walker->getAtomicVelocityAtStep(CurrentStep));
+//      Walker->setAtomicForceAtStep(CurrentStep+1,
+//          Walker->getAtomicForceAtStep(CurrentStep));
     }
     // increment to next time step: re-creates bond graph