Changeset cc9119 for src

Timestamp:

Apr 6, 2012, 11:44:50 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:

06070b

Parents:

42b6de

git-author:

Frederik Heber <heber@…> (04/05/12 12:51:22)

git-committer:

Frederik Heber <heber@…> (04/06/12 11:44:50)

Message:

Refactored BondedParticle::removeAllBonds() into variant with and without time step.

Location:

src/Atom

Files:

• atom_bondedparticle.cpp (modified) (2 diffs)
• atom_bondedparticle.hpp (modified) (1 diff)

src/Atom/atom_bondedparticle.cpp

@@ -124 +124 @@
 }
 
-/** Removes all bonds and their instances, too.
+/** Removes all bonds in all timesteps and their instances, too.
  *
  */
@@ -130 +130 @@
 {
   for (size_t index = 0; index < ListOfBonds.size(); ++index)
-  {
-    for (BondList::iterator iter = ListOfBonds[index].begin();
-        !ListOfBonds[index].empty();
-        iter = ListOfBonds[index].begin()) {
-      delete (*iter);
-      // unregister/NOTIFY is done by bond::~bond()
-    }
+    removeAllBonds(index);
+}
+
+/** Removes all bonds for a given \a _step and their instances, too.
+ *
+ * @param _step time step to access
+ */
+void BondedParticle::removeAllBonds(const unsigned int _step)
+{
+  for (BondList::iterator iter = ListOfBonds[_step].begin();
+      !ListOfBonds[_step].empty();
+      iter = ListOfBonds[_step].begin()) {
+    delete (*iter);
+    // unregister/NOTIFY is done by bond::~bond()
   }
 }

src/Atom/atom_bondedparticle.hpp

@@ -40 +40 @@
   void removeBond(bond *binder);
   void removeAllBonds();
+  void removeAllBonds(const unsigned int _step);
   bool IsBondedTo(const unsigned int _step, BondedParticle * const BondPartner) const;
   void ClearBondsAtStep(const unsigned int _step);