Changeset 5be798 for src

Timestamp:

Aug 5, 2015, 5:32:10 PM (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:

f02b53

Parents:

54bdaa

git-author:

Frederik Heber <heber@…> (07/31/15 09:20:51)

git-committer:

Frederik Heber <heber@…> (08/05/15 17:32:10)

Message:

Removed molecule::lastChanged().

• we have lastChangedAtomId() and ids are safer to use than ptrs.

Location:

src

Files:

• molecule.cpp (modified) (7 diffs)
• molecule.hpp (modified) (2 diffs)

src/molecule.cpp

@@ -83 +83 @@
   BondCount(this,boost::bind(&molecule::doCountBonds,this),"BondCount"),
   atomIdPool(1, 20, 100),
-  _lastchangedatom(NULL),
   _lastchangedatomid(-1),
   last_atom(0)
@@ -162 +161 @@
         "molecule::changeAtomNr() - given target is NULL, cannot set Nr or name.");
     target->setNr(newNr);
-    _lastchangedatom = target;
     _lastchangedatomid = target->getId();
     InsertLocalToGlobalId(target);
@@ -224 +222 @@
   atom * const _atom = const_cast<atom *>(*loc);
   {
-    _lastchangedatom = _atom;
     _lastchangedatomid = _atom->getId();
     NOTIFY(AtomRemoved);
@@ -245 +242 @@
   OBSERVE;
   {
-    _lastchangedatom = key;
     _lastchangedatomid = key->getId();
     NOTIFY(AtomRemoved);
@@ -270 +266 @@
   OBSERVE;
   NOTIFY(AtomInserted);
-  _lastchangedatom = key;
   _lastchangedatomid = key->getId();
   std::pair<iterator,bool> res = atomIds.insert(key->getId());
@@ -1061 +1056 @@
       {
         // emit others about one of our atoms moved
-        _lastchangedatom = const_cast<atom *>(_atom);
         _lastchangedatomid = _atom->getId();
         OBSERVE;
@@ -1070 +1064 @@
       {
         // emit others about one of our atoms moved
-        _lastchangedatom = const_cast<atom *>(_atom);
         _lastchangedatomid = _atom->getId();
         OBSERVE;

src/molecule.hpp

@@ -120 +120 @@
 
   //>! access to last changed element (atom)
-  const atom* lastChanged() const
-  { return _lastchangedatom; }
   const atomId_t lastChangedAtomId() const
   { return _lastchangedatomid; }
@@ -346 +344 @@
 
 private:
-  atom* _lastchangedatom;
   atomId_t _lastchangedatomid;