Changeset 2bfc5b for src/Analysis/unittests

Timestamp:

Feb 11, 2016, 8:07:11 AM (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:

df5b8c

Parents:

ada8df

git-author:

Frederik Heber <heber@…> (12/30/15 10:06:45)

git-committer:

Frederik Heber <heber@…> (02/11/16 08:07:11)

Message:

Replaced MoleculeListClass in analysis_bonds by vector of molecules.

• TESTFIX: also adapted CountBondsUnitTest.

Location:

src/Analysis/unittests

Files:

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

src/Analysis/unittests/CountBondsUnitTest.cpp

@@ -53 +53 @@
 #include "Graph/BondGraph.hpp"
 #include "molecule.hpp"
-#include "MoleculeListClass.hpp"
 #include "World.hpp"
 
@@ -99 +98 @@
   TestMolecule1->AddAtom(Walker);
 
-  molecules = World::getInstance().getMolecules();
-  CPPUNIT_ASSERT(molecules != NULL && "could not obtain list of molecules");
-  molecules->insert(TestMolecule1);
+  molecules.push_back(TestMolecule1);
 
   // check that TestMolecule1 was correctly constructed
@@ -124 +121 @@
   delete(BG);
 
+  molecules.clear();
+
   World::purgeInstance();
 };
@@ -156 +155 @@
   // create TestMolecule2 as copy
   TestMolecule2 = TestMolecule1->CopyMolecule();
-  molecules->insert(TestMolecule2);
+  molecules.push_back(TestMolecule2);
   CPPUNIT_ASSERT_EQUAL( TestMolecule2->getAtomCount(), 3 );
 

src/Analysis/unittests/CountBondsUnitTest.hpp

@@ -17 +17 @@
 #include <cppunit/extensions/HelperMacros.h>
 
+#include <vector>
 
 class BondGraph;
@@ -42 +43 @@
 private:
 
-      MoleculeListClass *molecules;
+      std::vector<molecule *> molecules;
       molecule *TestMolecule1;
       molecule *TestMolecule2;