Changeset 7f1b51 for src/Actions/FragmentationAction/MolecularDynamicsAction.cpp

Timestamp:

Sep 15, 2014, 3:05:28 PM (11 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:

7e1a88

Parents:

b73545 (diff), 8859b5 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'GUI_Fixes' into stable

File:

• src/Actions/FragmentationAction/MolecularDynamicsAction.cpp (modified) (2 diffs)

src/Actions/FragmentationAction/MolecularDynamicsAction.cpp

@@ -65 +65 @@
   actions.addAction(AR.getActionByName(std::string("output")));
   actions.addAction(AR.getActionByName(std::string("clear-fragment-results")));
+  actions.addAction(AR.getActionByName(std::string("destroy-adjacency")));
+  actions.addAction(AR.getActionByName(std::string("create-adjacency")));
+  actions.addAction(AR.getActionByName(std::string("update-molecules")));
   actions.addAction(AR.getActionByName(std::string("fragment-molecule")));
   actions.addAction(AR.getActionByName(std::string("fragment-automation")));
@@ -91 +94 @@
         "FragmentationMolecularDynamicsAction::performCall() - output not found in ActionSequence.");
   }
+  // don't recreate bond graph if not desired
+  if (params.DontCreateGraphEachStep.get()) {
+#ifndef NDEBUG
+    bool status = true;
+    status &=
+#endif
+        removeAction(std::string("destroy-adjacency"));
+
+#ifndef NDEBUG
+    status &=
+#endif
+        removeAction(std::string("create-adjacency"));
+
+#ifndef NDEBUG
+    status &=
+#endif
+        removeAction(std::string("update-molecules"));
+    ASSERT( status,
+        "FragmentationStructuralOptimizationAction::performCall() - at least one graph action not found in ActionSequence.");
+  }
   // and call
   ActionState::ptr state(MakroAction::performCall());