Changeset ecfcf6 for src/Actions

Timestamp:

Apr 10, 2018, 6:43:11 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization_continued, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, PythonUI_with_named_parameters, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

b2acca

Parents:

8ddd07

git-author:

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

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:11)

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