Changeset 7d82a5 for src/unittests

Timestamp:

Feb 13, 2013, 3:47:38 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:

b4b364

Parents:

c8302f3

git-author:

Frederik Heber <heber@…> (11/02/12 13:38:08)

git-committer:

Frederik Heber <heber@…> (02/13/13 15:47:38)

Message:

Changed bond::ptr into boost::shared_ptr.

Changes:

• refactored some BondedParticle functions, cleaning up the interface in terms of private and public functionality, added some helper functions to find bonds.
• ptr = NULL --> .reset().
• now initialising to NULL.
• BondsPerSP is now list of boost::shared_ptr as well.
• some include of bond.hpp instead of forward references necessary.
• leftatom and rightatom are now set to NULL on UnregisterBond().
• bonds are not deleted anymore but simply unregistered.
• FIX: BondedParticleInfo did unrequiredly inherit AtomObservable.
• removed UnregisterAllBonds(), code is now in RemoveAllBonds() where UnregisterBond is called for both bond partners. This ensures that the bond is correctly released and shared_ptr free'd.

File:

• src/unittests/ListOfBondsUnitTest.cpp (modified) (9 diffs)

src/unittests/ListOfBondsUnitTest.cpp

@@ -44 +44 @@
 #include "World.hpp"
 #include "Atom/atom.hpp"
+#include "Atom/AtomObserver.hpp"
+
 #include "Bond/bond.hpp"
 #include "Element/element.hpp"
@@ -109 +111 @@
   // are all cleaned when the world is destroyed
   World::purgeInstance();
+  AtomObserver::purgeInstance();
   logger::purgeInstance();
+  errorLogger::purgeInstance();
+  WorldTime::purgeInstance();
+
 };
 
@@ -126 +132 @@
 void ListOfBondsTest::AddingBondTest()
 {
-  bond::ptr Binder = NULL;
+  bond::ptr Binder;
   molecule::iterator iter = TestMolecule->begin();
   atom *atom1 = *iter;
@@ -160 +166 @@
 void ListOfBondsTest::DeleteBondTest()
 {
-  bond::ptr Binder = NULL;
+  bond::ptr Binder;
   molecule::iterator iter = TestMolecule->begin();
   atom *atom1 = *iter;
@@ -173 +179 @@
 
   // remove bond
-  delete Binder;
-  //atom1->removeBond(Binder);
-  //atom2->removeBond(Binder);
+  atom1->removeBond(Binder);
+  // removed for atom2 automatically but check where nothing breaks
+  atom2->removeBond(Binder);
 
   // check if removed from atoms
@@ -198 +204 @@
   atom *atom1 = NULL;
   atom *atom2 = NULL;
-  bond::ptr Binder = NULL;
+  bond::ptr Binder;
   {
     molecule::iterator iter = TestMolecule->begin();
@@ -207 +213 @@
   CPPUNIT_ASSERT( atom1 != NULL );
   CPPUNIT_ASSERT( atom2 != NULL );
+  CPPUNIT_ASSERT_EQUAL( (size_t) 0, atom1->getListOfBonds().size() );
+  CPPUNIT_ASSERT_EQUAL( (size_t) 0, atom2->getListOfBonds().size() );
 
   // add bond
@@ -213 +221 @@
 
   // access test via CurrentTime
-  {
-    const BondList& ListOfBonds = atom1->getListOfBonds();
-    CPPUNIT_ASSERT_EQUAL( (size_t) 1, ListOfBonds.size() );
-  }
-  {
-    const BondList& ListOfBonds = atom2->getListOfBonds();
-    CPPUNIT_ASSERT_EQUAL( (size_t) 1, ListOfBonds.size() );
-  }
+  CPPUNIT_ASSERT_EQUAL( (size_t) 1, atom1->getListOfBonds().size() );
+  CPPUNIT_ASSERT_EQUAL( (size_t) 1, atom2->getListOfBonds().size() );
 
   CPPUNIT_ASSERT_EQUAL( true, TestMolecule->hasBondStructure() );
@@ -244 +246 @@
   atom *atom1 = NULL;
   atom *atom2 = NULL;
-  bond::ptr Binder = NULL;
+  bond::ptr Binder;
   {
     molecule::iterator iter = TestMolecule->begin();