Changeset 51cdfd for src/Actions/MoleculeAction/VerletIntegrationAction.cpp

Timestamp:

Aug 20, 2014, 12:58:28 PM (10 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, 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_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

442495

Parents:

343c5a

git-author:

Frederik Heber <heber@…> (08/20/14 12:50:41)

git-committer:

Frederik Heber <heber@…> (08/20/14 12:58:28)

Message:

Extracted common functions from VerletForceIntegration into AtomicForceManipulator.

• AtomicForceManipulator contains e.g. parsing forces from file.
• removed performConstraintMinimization from VerletForceIntegration.
• this is preparatory for ForceAnnealing, also derived from AtomicForceManipulator.
• FIX: MoleculeVerletIntegrationAction checks whether atoms are selected and increments WorldTime only in success case.

File:

• src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) (2 diffs)

src/Actions/MoleculeAction/VerletIntegrationAction.cpp

@@ -58 +58 @@
 /** =========== define the function ====================== */
 ActionState::ptr MoleculeVerletIntegrationAction::performCall() {
-  // TODO: sollte besser stream nutzen, nicht filename direkt (es sei denn, ist prefix), besser fuer unit test
   AtomSetMixin<std::vector<atom *> > set(World::getInstance().getSelectedAtoms());
+  if (set.empty()) {
+    LOG(0, "STATUS: No atoms selected.");
+    return Action::failure;
+  }
   // we always operate relative to current time step
   size_t CurrentStep = WorldTime::getInstance().getTime();
@@ -72 +75 @@
   }
   // perform velocity verlet update
-  LOG(1, "Verlet integrating.");
-  if (!Verlet(CurrentStep+1, 1, 0, params.FixedCenterOfMass.get()))
+  bool status = Verlet(CurrentStep+1, 1, 0, params.FixedCenterOfMass.get());
+  if (!status) {
     ELOG(1, "Velocity verlet failed.");
-  else
+    return Action::failure;
+  } else {
     LOG(2, "DEBUG: Successfully performed updates on velocity and position.");
-  // increment to next time step
-  World::getInstance().setTime(CurrentStep+1);
-
+    // increment to next time step
+    World::getInstance().setTime(CurrentStep+1);
+  }
   return Action::success;
 }