Changeset 4d1aef for src/Actions/MoleculeAction/VerletIntegrationAction.cpp

Timestamp:

Sep 30, 2016, 3:51:24 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Add_FitFragmentPartialChargesAction, Fix_ChargeSampling_PBC, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ParseParticles_split_forward_backward_Actions

Children:

0efd21, 2a28cd

Parents:

49e803

git-author:

Frederik Heber <heber@…> (09/27/16 13:17:38)

git-committer:

Frederik Heber <heber@…> (09/30/16 15:51:24)

Message:

Added single action to step backward and forward through time.

• ForceAnnealingAction and VerletIntegrationAction now don't step any more.
• MolecularDynamicsAction and StructuralOptimizationAction use action to step on to next time step.
• TESTS: moved SetWorldTime regression test into own WorldTime sub folder.
• TESTS: added regression tests.

File:

• src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) (3 diffs)

src/Actions/MoleculeAction/VerletIntegrationAction.cpp

@@ -98 +98 @@
   Verlet(CurrentStep+1, 1, 0, params.FixedCenterOfMass.get());
   LOG(0, "STATUS: Successfully performed updates on velocity and position.");
-  // increment to next time step: re-creates bond graph
-  World::getInstance().setTime(CurrentStep+1);
+//  // increment to next time step: re-creates bond graph
+//  World::getInstance().setTime(CurrentStep+1);
 
   // create undo state for all selected atoms (redo info):
@@ -131 +131 @@
   // go back one step
   const size_t CurrentStep = WorldTime::getInstance().getTime();
-  World::getInstance().setTime(CurrentStep-1);
+//  World::getInstance().setTime(CurrentStep-1);
 
   // remove current step for all modified atoms
-  removeLastStep(getIdsFromAtomicInfo(state->UndoInfo), CurrentStep);
+  removeLastStep(getIdsFromAtomicInfo(state->UndoInfo), CurrentStep+1);
 
   // and set back the old step (forces have been changed)
@@ -151 +151 @@
 
   // set stored new state
-  size_t CurrentStep = WorldTime::getInstance().getTime()+1;
-  addNewStep(state->UndoInfo, CurrentStep);
+  size_t CurrentStep = WorldTime::getInstance().getTime();
+  addNewStep(state->UndoInfo, CurrentStep+1);
 
   // add a new time step
-  World::getInstance().setTime(CurrentStep);
+  World::getInstance().setTime(CurrentStep+1);
 
   // and set positions of the new step
   ResetAtomPosition(state->UndoInfo, state->UpdatedStep[PositionIndex]);
+
+  // step back to old time step
+  World::getInstance().setTime(CurrentStep-1);
 
   return ActionState::ptr(_state);