Changeset 4d1aef for src/Actions/MoleculeAction/ForceAnnealingAction.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/ForceAnnealingAction.cpp (modified) (1 diff)

src/Actions/MoleculeAction/ForceAnnealingAction.cpp

@@ -119 +119 @@
   STATUS("Successfully optimized structure by one step.");
 
-  // increment to next time step
-  World::getInstance().setTime(CurrentStep+1);
+//  // increment to next time step
+//  World::getInstance().setTime(CurrentStep+1);
 
   std::vector<AtomicInfo> RedoInfo;