Changeset 257c77 for src/unittests/AnalysisCorrelationToPointUnitTest.cpp

Timestamp:

Jun 17, 2010, 2:55:56 PM (16 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

b47bfc

Parents:

992fd7 (diff), 5f5a7b (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'stable' into QT4Refactoring

Conflicts:

molecuilder/src/Actions/TesselationAction/ConvexEnvelopeAction.hpp
molecuilder/src/Helpers/MemDebug.hpp
molecuilder/src/Makefile.am
molecuilder/src/UIElements/Dialog.cpp
molecuilder/src/UIElements/MainWindow.cpp
molecuilder/src/UIElements/TextUI/TextUIFactory.cpp
molecuilder/src/builder.cpp

File:

• src/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified) (5 diffs)

src/unittests/AnalysisCorrelationToPointUnitTest.cpp

@@ -17 +17 @@
 #include "AnalysisCorrelationToPointUnitTest.hpp"
 
-#include "World.hpp"
 #include "atom.hpp"
-#include "boundary.hpp"
 #include "element.hpp"
 #include "molecule.hpp"
 #include "linkedcell.hpp"
 #include "periodentafel.hpp"
-#include "tesselation.hpp"
 #include "World.hpp"
 
@@ -43 +40 @@
   TestList = NULL;
   TestMolecule = NULL;
-  hydrogen = NULL;
-  tafel = NULL;
   pointmap = NULL;
   binmap = NULL;
   point = NULL;
 
-  // construct element
-  hydrogen = new element;
-  hydrogen->Z = 1;
-  strcpy(hydrogen->name, "hydrogen");
-  strcpy(hydrogen->symbol, "H");
-
-
-  // construct periodentafel
-  tafel = World::getInstance().getPeriode();
-  tafel->AddElement(hydrogen);
-
+  // construct element list
+  std::vector<element *> elements;
+  hydrogen = World::getInstance().getPeriode()->FindElement(1);
+  CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");
+  elements.push_back(hydrogen);
   // construct molecule (tetraeder of hydrogens)
   TestMolecule = World::getInstance().createMolecule();
@@ -80 +69 @@
 
   // check that TestMolecule was correctly constructed
-  CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 4 );
+  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
 
   TestList = World::getInstance().getMolecules();
@@ -90 +79 @@
 
   // init maps
-  pointmap = CorrelationToPoint( (MoleculeListClass * const)TestList, (const element * const)hydrogen, (const Vector *)point );
+  pointmap = CorrelationToPoint( (MoleculeListClass * const)TestList, elements, (const Vector *)point );
   binmap = NULL;
 
@@ -105 +94 @@
   delete(point);
   World::purgeInstance();
-  MemoryUsageObserver::purgeInstance();
   logger::purgeInstance();
 };