Changeset 5e2f80 for src/atom_bondedparticleinfo.cpp

Timestamp:

Oct 6, 2011, 4:06:10 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, Candidate_v1.7.0, Candidate_v1.7.1, 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:

9c18e4

Parents:

37b2575

git-author:

Frederik Heber <heber@…> (09/01/11 17:06:04)

git-committer:

Frederik Heber <heber@…> (10/06/11 16:06:10)

Message:

BondedParticle no more hands out non-const ListOfBonds.

• the few required instances were always for removing all bonds inL
  • GraphCreateAdjacencyAction::performCall(),
  • MoleculeCopyAction::performUndo(),
  • BondGraph::cleanAdjacencyList(),
  • BondGraph::resetBondDegree(),
  • molecule::removeBonds(),
  • MoleculeListClass::AddHydrogenCorrection(),
  • ListOfBondsTest::AddingBondTest().
• added BondedParticle::removeAllBonds().
• added BondedParticle::resetBondDegree().
• BondedParticleInfo::getListOfBonds...() now returns empty list if out of bounds (emptylist is static member variable of the class).
• ListOfBondsUnitTest runs fine.

File:

• src/atom_bondedparticleinfo.cpp (modified) (2 diffs)

src/atom_bondedparticleinfo.cpp

@@ -27 +27 @@
 #include "atom_bondedparticleinfo.hpp"
 
+
+BondList BondedParticleInfo::emptyList;
+
 /** Constructor of class BondedParticleInfo.
  */
@@ -47 +50 @@
 const BondList& BondedParticleInfo::getListOfBonds() const
 {
-  ASSERT(WorldTime::getTime() < ListOfBonds.size(),
-      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
-      +toString(WorldTime::getTime())
-      +" not in [0,"+toString(ListOfBonds.size())+").");
-  return ListOfBonds[WorldTime::getTime()];
+  if(WorldTime::getTime() < ListOfBonds.size())
+    return ListOfBonds[WorldTime::getTime()];
+  else
+    return emptyList;
 }
 
-BondList& BondedParticleInfo::getListOfBonds()
-{
-  // todo: here we actually need a container on whose destruction notifiy is emitted, i.e.
-  // similar or simply an ObservedContainer.
-  OBSERVE;
-  NOTIFY(AtomObservable::BondsChanged);
-  const unsigned int size = ListOfBonds.size();
-  ASSERT(WorldTime::getTime() <= size,
-      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
-      +toString(WorldTime::getTime())
-      +" not in [0,"+toString(size)+"].");
-  if (WorldTime::getTime() == size) {
-    UpdateSteps();
-  }
-  return ListOfBonds[WorldTime::getTime()];
-}
+//BondList& BondedParticleInfo::getListOfBonds()
+//{
+//  // todo: here we actually need a container on whose destruction notifiy is emitted, i.e.
+//  // similar or simply an ObservedContainer.
+//  OBSERVE;
+//  NOTIFY(AtomObservable::BondsChanged);
+//  const unsigned int size = ListOfBonds.size();
+//  ASSERT(WorldTime::getTime() <= size,
+//      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
+//      +toString(WorldTime::getTime())
+//      +" not in [0,"+toString(size)+"].");
+//  if (WorldTime::getTime() == size) {
+//    UpdateSteps();
+//  }
+//  return ListOfBonds[WorldTime::getTime()];
+//}
 
 const BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step) const
 {
-  ASSERT(_step < ListOfBonds.size(),
-      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
-      +toString(_step)
-      +" not in [0,"+toString(ListOfBonds.size())+").");
-  return ListOfBonds[_step];
+  if(_step < ListOfBonds.size())
+    return ListOfBonds[_step];
+  else
+    return emptyList;
 }
 
-BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step)
-{
-  const unsigned int size = ListOfBonds.size();
-  ASSERT(_step <= size,
-      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
-      +toString(_step)
-      +" not in [0,"+toString(size)+"].");
-  if (_step == size) {
-    UpdateSteps();
-  }
-  return ListOfBonds[_step];
-}
+//BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step)
+//{
+//  const unsigned int size = ListOfBonds.size();
+//  ASSERT(_step <= size,
+//      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
+//      +toString(_step)
+//      +" not in [0,"+toString(size)+"].");
+//  if (_step == size) {
+//    UpdateSteps();
+//  }
+//  return ListOfBonds[_step];
+//}