Changeset 4d1aef for src/Actions/FragmentationAction/MolecularDynamicsAction.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/FragmentationAction/MolecularDynamicsAction.cpp (modified) (1 diff)

src/Actions/FragmentationAction/MolecularDynamicsAction.cpp

@@ -63 +63 @@
   // forces are set according to summed fragmentary contributions. This is much cleaner.
   prototype_actions.addAction(AR.getActionByName(std::string("verlet-integration")).clone());
+  prototype_actions.addAction(AR.getActionByName(std::string("step-world-time")).clone());
   prototype_actions.addAction(AR.getActionByName(std::string("output")).clone());
   prototype_actions.addAction(AR.getActionByName(std::string("clear-fragment-results")).clone());