Changeset 46ce1c

Timestamp:

Sep 18, 2014, 6:24:53 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:

b119a0

Parents:

8cc22f

git-author:

Frederik Heber <heber@…> (08/17/14 18:30:46)

git-committer:

Frederik Heber <heber@…> (09/18/14 18:24:53)

Message:

FIX: World::setTime() now first copies Bondgraph and then sets the time.

• thus we do not cause GUI updates with each addBond().

File:

• src/World.cpp (modified) (2 diffs)

src/World.cpp

@@ -234 +234 @@
   if (_step != WorldTime::getTime()) {
     const unsigned int oldstep = WorldTime::getTime();
-    // set new time
+
+    // 1. copy bond graph (such not each addBond causes GUI update)
+    if (!areBondsPresent(_step)) {
+//      AtomComposite Set = getAllAtoms();
+//      BG->cleanAdjacencyList(Set);
+      copyBondgraph(oldstep, _step);
+    }
+
+    // 2. set new time
     WorldTime::getInstance().setTime(_step);
+
     // TODO: removed when BondGraph creates the adjacency
-    // 1. remove all of World's molecules
+    // 3. remove all of World's molecules
     for (MoleculeIterator iter = getMoleculeIter();
         getMoleculeIter() != moleculeEnd();
@@ -244 +253 @@
       destroyMolecule(*iter);
     }
-    // 2. copy bond graph
-    if (!areBondsPresent(_step)) {
-//      AtomComposite Set = getAllAtoms();
-//      BG->cleanAdjacencyList(Set);
-      copyBondgraph(oldstep, _step);
-    }
-
-    // 3. scan for connected subgraphs => molecules
+
+    // 4. scan for connected subgraphs => molecules
     DepthFirstSearchAnalysis DFS;
     DFS();