Changeset 38f991 for src/World.hpp

Timestamp:

Oct 10, 2011, 2:25:37 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:

6bc86c

Parents:

ab4a33

git-author:

Frederik Heber <heber@…> (09/05/11 17:23:16)

git-committer:

Frederik Heber <heber@…> (10/10/11 14:25:37)

Message:

FormatParser now listens to World::AtomRemoved and ::AtomInserted notifications.

• World now has const iterators for selectedAtoms and selectedMolecules.
• FIX: RemoveAction was broken in usage of beginSelectedAtoms() for removing them! This is fixed. Same for FragmentAction() where non-const iterator had been used for fragmenting.
• The above was caused by the following (we would stumble over receiveNotifications() going into void):
• new virtual functions AtomRemoved() and AtomInserted() which the specific parsers overwrite, e.g. to remove additional information when the associated atom is removed.

File:

• src/World.hpp (modified) (1 diff)

src/World.hpp

@@ -356 +356 @@
   AtomSelectionIterator beginAtomSelection();
   AtomSelectionIterator endAtomSelection();
+  typedef AtomSet::const_iterator AtomSelectionConstIterator;
+  AtomSelectionConstIterator beginAtomSelection() const;
+  AtomSelectionConstIterator endAtomSelection() const;
 
   typedef MoleculeSet::iterator MoleculeSelectionIterator;
   MoleculeSelectionIterator beginMoleculeSelection();
   MoleculeSelectionIterator endMoleculeSelection();
+  typedef MoleculeSet::const_iterator MoleculeSelectionConstIterator;
+  MoleculeSelectionConstIterator beginMoleculeSelection() const;
+  MoleculeSelectionConstIterator endMoleculeSelection() const;
 
 protected: