Changeset 74ec1f for src/Atom

Timestamp:

Feb 17, 2012, 3:24:17 PM (13 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:

3f7587

Parents:

bb645c

git-author:

Frederik Heber <heber@…> (01/05/12 11:54:22)

git-committer:

Frederik Heber <heber@…> (02/17/12 15:24:17)

Message:

BUGFIX: Added new channel BondDegreeChanged to AtomObservable, added some BondsChanged notifications.

• this should fix crashing of the GUI when SubgraphDissection is called.

Location:

src/Atom

Files:

• atom_bondedparticle.cpp (modified) (8 diffs)
• atom_observable.hpp (modified) (1 diff)

src/Atom/atom_bondedparticle.cpp ¶

@@ -129 +129 @@
 void BondedParticle::removeAllBonds()
 {
-  OBSERVE;
-  NOTIFY(BondedParticle::BondsChanged);
   for (size_t index = 0; index < ListOfBonds.size(); ++index)
   {
@@ -137 +135 @@
         iter = ListOfBonds[index].begin()) {
       delete (*iter);
-      // erase is done by bond::~bond()
+      // unregister/NOTIFY is done by bond::~bond()
     }
   }
@@ -152 +150 @@
   if (Binder != NULL) {
     if (Binder->Contains(this)) {
-      if (WorldTime::getTime() == _step)
-        NOTIFY(AtomObservable::BondsChanged);
       //LOG(3,"INFO: Registering bond "<< *Binder << " with atom " << *this << " at step " << _step);
       if (ListOfBonds.size() <= _step)
         ListOfBonds.resize(_step+1);
       ListOfBonds[_step].push_back(Binder);
+      if (WorldTime::getTime() == _step)
+        NOTIFY(AtomObservable::BondsChanged);
       status = true;
     } else {
@@ -179 +177 @@
   const int step = ContainsBondAtStep(Binder);
   if (step != -1) {
-    NOTIFY(AtomObservable::BondsChanged);
     //LOG(0,"INFO: Unregistering bond "<< *Binder << " from list " << &ListOfBonds << " of atom " << *this << " at step " << step);
     ListOfBonds[step].remove(Binder);
@@ -194 +191 @@
 void BondedParticle::UnregisterAllBond(const unsigned int _step)
 {
+  OBSERVE;
   ListOfBonds[_step].clear();
 }
@@ -204 +202 @@
 {
   OBSERVE;
-  if (WorldTime::getTime() == _step)
-    NOTIFY(AtomObservable::BondsChanged);
   //LOG(3,"INFO: Clearing all bonds of " << *this << ": " << ListOfBonds[_step]);
   for (BondList::iterator iter = (ListOfBonds[_step]).begin();
@@ -248 +244 @@
 {
   OBSERVE;
-  NOTIFY(AtomObservable::BondsChanged);
+  NOTIFY(AtomObservable::BondDegreeChanged);
   int NoBonds = 0;
   int OtherNoBonds = 0;
@@ -287 +283 @@
 {
   OBSERVE;
-  NOTIFY(BondedParticle::BondsChanged);
+  NOTIFY(BondedParticle::BondDegreeChanged);
   for (std::vector<BondList>::iterator Runner = ListOfBonds.begin();
       Runner != ListOfBonds.end();

src/Atom/atom_observable.hpp ¶

@@ -34 +34 @@
     PropertyChanged,  // some other property changed
     BondsChanged,     // list of bonds has changed
+    BondDegreeChanged,     // bond degree has changed
     NotificationType_MAX  // denotes the maximum of available notification types
   };