Changeset c6719d for src/Atom

Timestamp:

Jul 28, 2015, 2:03:59 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:

f54524

Parents:

df3f2f

git-author:

Frederik Heber <heber@…> (06/21/15 04:45:30)

git-committer:

Frederik Heber <heber@…> (07/28/15 14:03:59)

Message:

FIX: atom_bondedparticle signatures changed to more const versions.

• added getBond() for obtaining bond in const manner.

Location:

src/Atom

Files:

• atom_bondedparticle.cpp (modified) (4 diffs)
• atom_bondedparticle.hpp (modified) (2 diffs)

src/Atom/atom_bondedparticle.cpp

@@ -109 +109 @@
  * @return pointer to created bond or to already present bonds
  */
-bond::ptr BondedParticle::addBond(const unsigned int _step, BondedParticle* Partner)
+bond::ptr BondedParticle::addBond(const unsigned int _step, BondedParticle* const Partner)
 {
   const BondList &bondlist = getListOfBondsAtStep(_step);
@@ -127 +127 @@
 
 /**
+ * Returns aan already present bond between this bonded particle and another.
+ *
+ * @param _step time step to access
+ * @param bonding partner
+ * @return pointer to already present bonds or containing NULL
+ */
+bond::ptr BondedParticle::getBondAtStep(
+    const unsigned int _step,
+    const BondedParticle* const Partner) const
+{
+  const BondList &bondlist = getListOfBondsAtStep(_step);
+  for (BondList::const_iterator runner = bondlist.begin();
+      runner != bondlist.end();
+      runner++) {
+    if ((*runner)->Contains(Partner))
+      return *runner;
+  }
+  return bond::ptr();
+}
+
+/**
  * Adds a bond between this bonded particle and another. Returns present instance if this
  * bond already exists.
@@ -133 +154 @@
  * @return pointer to created bond or to already present bonds
  */
-bond::ptr BondedParticle::addBond(BondedParticle* Partner)
+bond::ptr BondedParticle::addBond(BondedParticle* const Partner)
 {
   return addBond(WorldTime::getTime(), Partner);
+}
+
+/**
+ * Returns an already present bond between this bonded particle and another.
+ *
+ * @param bonding partner
+ * @return pointer to already present bonds or containing NULL
+ */
+bond::ptr BondedParticle::getBond(const BondedParticle* const Partner) const
+{
+  return getBondAtStep(WorldTime::getTime(), Partner);
 }
 
@@ -334 +366 @@
  * @return >=0 - first time step where bond appears, -1 - bond not present in lists
  */
-int BondedParticle::ContainsBondAtStep(bond::ptr Binder) const
+int BondedParticle::ContainsBondAtStep(const bond::ptr Binder) const
 {
   int step = -1;

src/Atom/atom_bondedparticle.hpp

@@ -44 +44 @@
   virtual ~BondedParticle();
 
-  bond::ptr addBond(const unsigned int _step, BondedParticle* Partner);
-  bond::ptr addBond(BondedParticle* Partner);
-  void removeBond(const unsigned int _step, BondedParticle* Partner);
-  void removeBond(BondedParticle* Partner);
+  bond::ptr addBond(const unsigned int _step, BondedParticle* const Partner);
+  bond::ptr addBond(BondedParticle* const Partner);
+  bond::ptr getBondAtStep(const unsigned int _step, const BondedParticle* const Partner) const;
+  bond::ptr getBond(const BondedParticle* const Partner) const;
+  void removeBond(const unsigned int _step, BondedParticle* const Partner);
+  void removeBond(BondedParticle* const Partner);
   void removeBond(bond::ptr &binder);
   void removeAllBonds();
@@ -64 +66 @@
   bool UnregisterBond(const unsigned int _step, bond::ptr const Binder);
 
-  int ContainsBondAtStep(bond::ptr Binder) const;
+  int ContainsBondAtStep(const bond::ptr Binder) const;
 
 private: