Changeset 760c4c

Timestamp:

Apr 6, 2012, 11:46:15 AM (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:

d00370

Parents:

6a3c83

git-author:

Frederik Heber <heber@…> (04/06/12 10:39:22)

git-committer:

Frederik Heber <heber@…> (04/06/12 11:46:15)

Message:

Cleaned observer structure in atom.

• Added new channel BondsRemoved and used in bonds removal functions.
• FIX: Removed PropertyChanged for setNr and alikes, Nr is molecule's responsibility. Made note of this in documentation.

Location:

src

Files:

• Atom/atom_bondedparticle.cpp (modified) (3 diffs)
• Atom/atom_observable.hpp (modified) (1 diff)
• Atom/atom_particleinfo.cpp (modified) (1 diff)
• documentation/constructs/observers_observables.dox (modified) (1 diff)

src/Atom/atom_bondedparticle.cpp

@@ -186 +186 @@
     //LOG(0,"INFO: Unregistering bond "<< *Binder << " from list " << &ListOfBonds << " of atom " << *this << " at step " << step);
     ListOfBonds[step].remove(Binder);
+    if (WorldTime::getTime() == step)
+      NOTIFY(AtomObservable::BondsRemoved);
     status = true;
   } else {
@@ -199 +201 @@
 {
   OBSERVE;
+  NOTIFY(AtomObservable::BondsRemoved);
   ListOfBonds[_step].clear();
 }
@@ -209 +212 @@
 {
   OBSERVE;
+  NOTIFY(AtomObservable::BondsRemoved);
   //LOG(3,"INFO: Clearing all bonds of " << *this << ": " << ListOfBonds[_step]);
   for (BondList::iterator iter = (ListOfBonds[_step]).begin();

src/Atom/atom_observable.hpp

@@ -34 +34 @@
     PropertyChanged,  // some other property changed
     BondsAdded,       // new bonds have appeared on ListOfBonds
+    BondsRemoved,       // new bonds have appeared on ListOfBonds
     BondDegreeChanged,     // bond degree has changed
     NotificationType_MAX  // denotes the maximum of available notification types

src/Atom/atom_particleinfo.cpp

@@ -65 +65 @@
 void ParticleInfo::setNr(const int newnr)
 {
-  OBSERVE;
-  NOTIFY(AtomObservable::PropertyChanged);
   Nr = newnr;
 }

src/documentation/constructs/observers_observables.dox

@@ -71 +71 @@
  *    -# element
  *    -# position
- *    It does not tell when e.g. it is associated to another molecule.
+ *    It does not tell when e.g. it is associated to another molecule and
+ *    like-wise not if its AtomInfo::Nr changes, as this is given by the
+ *    molecule also.
  *  -# \ref AtomObserver: Gives updates on changes occuring in any atom. It
  *     acts as a relay that observes all atoms at once and gives notice when