Changeset 1187c5 for src/Atom/atom.cpp

Timestamp:

Feb 26, 2016, 9:54:40 AM (9 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:

4a187d

Parents:

640cbd

git-author:

Frederik Heber <heber@…> (02/14/16 18:49:24)

git-committer:

Frederik Heber <heber@…> (02/26/16 09:54:40)

Message:

FIX: QtObservedAtom's AtomMoleculeIndex was not informed of molecule index changes.

• hence, we return the QtObservedMolecule of the molecule to which the atom is associated. And this reference is updated whenever the associated molecule changes.
• getAtomMoleculeIndex() -> getAtomMolecule().
• signal renamed moleculeIndexChanged -> moleculeChanged.

File:

• src/Atom/atom.cpp (modified) (2 diffs)

src/Atom/atom.cpp

@@ -289 +289 @@
 
 void atom::setMolecule(molecule *_mol){
-  OBSERVE;
-  NOTIFY(MoleculeChanged);
-  // take this atom from the old molecule
-  removeFromMolecule();
-  mol = _mol;
+  {
+    // we must inform about molecule changed before the molecule itself tells about it
+    OBSERVE;
+    NOTIFY(MoleculeChanged);
+    // take this atom from the old molecule
+    removeFromMolecule();
+    mol = _mol;
+  }
   if ((mol) && (!mol->containsAtom(this))) {
     mol->associateAtomWithMolecule(this);
@@ -305 +308 @@
 void atom::removeFromMolecule(){
   if(mol){
+    OBSERVE;
+    NOTIFY(MoleculeChanged);
     if(mol->containsAtom(this)){
       mol->disassociateAtomWithMolecule(this);