Changeset 93c6e9 for src

Timestamp:

Feb 24, 2011, 7:06:37 PM (14 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:

d557374

Parents:

9a3a53

git-author:

Frederik Heber <heber@…> (02/24/11 14:13:00)

git-committer:

Frederik Heber <heber@…> (02/24/11 19:06:37)

Message:

BondedParticle::UnregisterBond() uses BondedParticle::ContainsBondAtStep() with step.

• ContainsBondAtStep() is used to find the right bond and remove it.

Location:

src

Files:

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

src/atom_bondedparticle.cpp

@@ -144 +144 @@
   if (Binder != NULL) {
     if (Binder->Contains(this)) {
-      BondList& ListOfBonds = getListOfBonds();
-      ListOfBonds.remove(Binder);
+      const int step = ContainsBondAtStep(Binder);
+      if (step != -1) {
+          ListOfBonds[step].remove(Binder);
+      }
       status = true;
     } else {
@@ -165 +167 @@
 };
 
+/** Searches for the time step where the given bond \a *Binder is a bond of this particle.
+ *
+ * @param Binder bond to check
+ * @return >=0 - first time step where bond appears, -1 - bond not present in lists
+ */
+int BondedParticle::ContainsBondAtStep(bond *Binder)
+{
+  int step = -1;
+  int tempstep = 0;
+  for(std::vector<BondList>::const_iterator iter = ListOfBonds.begin();
+      iter != ListOfBonds.end();
+      ++iter,++tempstep) {
+    for (BondList::const_iterator bonditer = iter->begin();
+        bonditer != iter->end();
+        ++bonditer) {
+      if ((*bonditer) == Binder) {
+        step = tempstep;
+        break;
+      }
+    }
+    if (step != -1)
+      break;
+  }
+
+  return step;
+}
+
 /** Corrects the bond degree by one at most if necessary.
- * \param *out output stream for debugging
+ * \return number of corrections done
  */
 int BondedParticle::CorrectBondDegree()

src/atom_bondedparticle.hpp

@@ -52 +52 @@
 
 private:
+  int ContainsBondAtStep(bond *Binder);
 
 };