Changeset 4d1aef for src

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.

Location:

src/Actions

Files:

• FragmentationAction/MolecularDynamicsAction.cpp (modified) (1 diff)
• FragmentationAction/StructuralOptimizationAction.cpp (modified) (1 diff)
• GlobalListOfActions.hpp (modified) (1 diff)
• Makefile.am (modified) (3 diffs)
• MoleculeAction/ForceAnnealingAction.cpp (modified) (1 diff)
• MoleculeAction/VerletIntegrationAction.cpp (modified) (3 diffs)
• WorldAction/StepWorldTimeAction.cpp (added)
• WorldAction/StepWorldTimeAction.def (added)
• WorldAction/StepWorldTimeAction.hpp (added)

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());

src/Actions/FragmentationAction/StructuralOptimizationAction.cpp

@@ -70 +70 @@
   prototype_actions.addAction(AR.getActionByName(std::string("analyse-fragment-results")).clone());
   prototype_actions.addAction(AR.getActionByName(std::string("force-annealing")).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());

src/Actions/GlobalListOfActions.hpp

@@ -161 +161 @@
   (WorldSetBoundaryConditions) \
   (WorldSetDefaultName) \
-  (WorldSetWorldTime)
+  (WorldSetWorldTime) \
+  (WorldStepWorldTime)
 
 // extend list of actions in case levmar is available

src/Actions/Makefile.am

@@ -605 +605 @@
   Actions/WorldAction/SetBoundaryConditionsAction.cpp \
   Actions/WorldAction/SetDefaultNameAction.cpp \
-  Actions/WorldAction/SetWorldTimeAction.cpp
+  Actions/WorldAction/SetWorldTimeAction.cpp \
+  Actions/WorldAction/StepWorldTimeAction.cpp
 WORLDACTIONHEADER = \
   Actions/WorldAction/AddEmptyBoundaryAction.hpp \
@@ -619 +620 @@
   Actions/WorldAction/SetBoundaryConditionsAction.hpp \
   Actions/WorldAction/SetDefaultNameAction.hpp \
-  Actions/WorldAction/SetWorldTimeAction.hpp
+  Actions/WorldAction/SetWorldTimeAction.hpp \
+  Actions/WorldAction/StepWorldTimeAction.hpp
 WORLDACTIONDEFS = \
   Actions/WorldAction/AddEmptyBoundaryAction.def \
@@ -633 +635 @@
   Actions/WorldAction/SetBoundaryConditionsAction.def \
   Actions/WorldAction/SetDefaultNameAction.def \
-  Actions/WorldAction/SetWorldTimeAction.def
+  Actions/WorldAction/SetWorldTimeAction.def \
+  Actions/WorldAction/StepWorldTimeAction.def
 
 #ACTIONPYTHONSOURCE_WITHDIR = $(ACTIONPROTOTYPESSOURCE:Action.cpp=Action.python.cpp)

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;

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);