Changeset 1f693d for src/Atom/atom_bondedparticle.cpp

Timestamp:

Apr 17, 2013, 6:56:54 PM (12 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:

2d5137

Parents:

88ada9

git-author:

Frederik Heber <heber@…> (03/19/13 08:40:28)

git-committer:

Frederik Heber <heber@…> (04/17/13 18:56:54)

Message:

Wrapped Bond::BondDegree in getter.

• This is preparatory for a new signal DegreeChanged.

File:

• src/Atom/atom_bondedparticle.cpp (modified) (5 diffs)

src/Atom/atom_bondedparticle.cpp

@@ -79 +79 @@
   for (BondList::const_iterator Runner = ListOfBonds.begin(); Runner != ListOfBonds.end(); ++Runner) {
     ost << **Runner << "\t";
-    TotalDegree += (*Runner)->BondDegree;
+    TotalDegree += (*Runner)->getDegree();
   }
   ost << " -- TotalDegree: " << TotalDegree;
@@ -130 +130 @@
 bond::ptr BondedParticle::addBond(BondedParticle* Partner)
 {
-  addBond(WorldTime::getTime(), Partner);
+  return addBond(WorldTime::getTime(), Partner);
 }
 
@@ -383 +383 @@
     }
     if ((CandidateBond != NULL)) {
-      CandidateBond->BondDegree++;
+      CandidateBond->setDegree(CandidateBond->getDegree()+1);
       LOG(2, "Increased bond degree for bond " << *CandidateBond << ".");
     } else {
@@ -405 +405 @@
         BondRunner != (*Runner).end();
         ++BondRunner)
-      (*BondRunner)->BondDegree = 1;
+      (*BondRunner)->setDegree(1);
 };
 
@@ -419 +419 @@
       Runner != ListOfBonds.end();
       (++Runner))
-    NoBonds += (*Runner)->BondDegree;
+    NoBonds += (*Runner)->getDegree();
   return NoBonds;
 };