Changeset 72e40d0 for src/Actions/MoleculeAction

Timestamp:

Oct 20, 2016, 8:54:48 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChronosMutex, Fix_ForceAnnealing, Fix_ParseParticles, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

d24750

Parents:

a1c8fa

git-author:

Frederik Heber <heber@…> (09/27/16 11:30:09)

git-committer:

Frederik Heber <heber@…> (10/20/16 20:54:48)

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);