Changeset cd032d for src/unittests/MoleculeDescriptorTest.cpp

Timestamp:

Mar 11, 2010, 2:46:41 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, 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:

68d781

Parents:

a77c96 (diff), ed58ad (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 'StructureRefactoring' into QT4Refactoring

Conflicts:

molecuilder/src/builder.cpp
molecuilder/src/defs.hpp

File:

• src/unittests/MoleculeDescriptorTest.cpp (modified) (10 diffs)

src/unittests/MoleculeDescriptorTest.cpp

@@ -29 +29 @@
 // set up and tear down
 void MoleculeDescriptorTest::setUp(){
-  World::get();
+  World::getInstance();
   for(int i=0;i<MOLECULE_COUNT;++i){
-    molecules[i]= World::get()->createMolecule();
+    molecules[i]= World::getInstance().createMolecule();
     moleculeIds[i]= molecules[i]->getId();
   }
@@ -37 +37 @@
 
 void MoleculeDescriptorTest::tearDown(){
-  World::destroy();
+  World::purgeInstance();
 }
 
@@ -73 +73 @@
 
 void MoleculeDescriptorTest::MoleculeBaseSetsTest(){
-  std::vector<molecule*> allMolecules = World::get()->getAllMolecules(AllMolecules());
+  std::vector<molecule*> allMolecules = World::getInstance().getAllMolecules(AllMolecules());
   CPPUNIT_ASSERT_EQUAL( true , hasAllMolecules(allMolecules,moleculeIds));
   CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateMolecules(allMolecules));
 
-  std::vector<molecule*> noMolecules = World::get()->getAllMolecules(NoMolecules());
+  std::vector<molecule*> noMolecules = World::getInstance().getAllMolecules(NoMolecules());
   CPPUNIT_ASSERT_EQUAL( true , noMolecules.empty());
 }
@@ -83 +83 @@
   // test Molecules from boundaries and middle of the set
   molecule* testMolecule;
-  testMolecule = World::get()->getMolecule(MoleculeById(moleculeIds[0]));
+  testMolecule = World::getInstance().getMolecule(MoleculeById(moleculeIds[0]));
   CPPUNIT_ASSERT(testMolecule);
   CPPUNIT_ASSERT_EQUAL( moleculeIds[0], testMolecule->getId());
-  testMolecule = World::get()->getMolecule(MoleculeById(moleculeIds[MOLECULE_COUNT/2]));
+  testMolecule = World::getInstance().getMolecule(MoleculeById(moleculeIds[MOLECULE_COUNT/2]));
   CPPUNIT_ASSERT(testMolecule);
   CPPUNIT_ASSERT_EQUAL( moleculeIds[MOLECULE_COUNT/2], testMolecule->getId());
-  testMolecule = World::get()->getMolecule(MoleculeById(moleculeIds[MOLECULE_COUNT-1]));
+  testMolecule = World::getInstance().getMolecule(MoleculeById(moleculeIds[MOLECULE_COUNT-1]));
   CPPUNIT_ASSERT(testMolecule);
   CPPUNIT_ASSERT_EQUAL( moleculeIds[MOLECULE_COUNT-1], testMolecule->getId());
@@ -103 +103 @@
   }
   // test from outside of set
-  testMolecule = World::get()->getMolecule(MoleculeById(outsideId));
+  testMolecule = World::getInstance().getMolecule(MoleculeById(outsideId));
   CPPUNIT_ASSERT(!testMolecule);
 }
@@ -109 +109 @@
   // test some elementary set operations
   {
-    std::vector<molecule*> testMolecules = World::get()->getAllMolecules(AllMolecules()||NoMolecules());
+    std::vector<molecule*> testMolecules = World::getInstance().getAllMolecules(AllMolecules()||NoMolecules());
     CPPUNIT_ASSERT_EQUAL( true , hasAllMolecules(testMolecules,moleculeIds));
     CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateMolecules(testMolecules));
@@ -115 +115 @@
 
   {
-    std::vector<molecule*> testMolecules = World::get()->getAllMolecules(NoMolecules()||AllMolecules());
+    std::vector<molecule*> testMolecules = World::getInstance().getAllMolecules(NoMolecules()||AllMolecules());
     CPPUNIT_ASSERT_EQUAL( true , hasAllMolecules(testMolecules,moleculeIds));
     CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateMolecules(testMolecules));
@@ -121 +121 @@
 
   {
-    std::vector<molecule*> testMolecules = World::get()->getAllMolecules(NoMolecules()&&AllMolecules());
+    std::vector<molecule*> testMolecules = World::getInstance().getAllMolecules(NoMolecules()&&AllMolecules());
     CPPUNIT_ASSERT_EQUAL( true , testMolecules.empty());
   }
 
   {
-    std::vector<molecule*> testMolecules = World::get()->getAllMolecules(AllMolecules()&&NoMolecules());
+    std::vector<molecule*> testMolecules = World::getInstance().getAllMolecules(AllMolecules()&&NoMolecules());
     CPPUNIT_ASSERT_EQUAL( true , testMolecules.empty());
   }
 
   {
-    std::vector<molecule*> testMolecules = World::get()->getAllMolecules(!AllMolecules());
+    std::vector<molecule*> testMolecules = World::getInstance().getAllMolecules(!AllMolecules());
     CPPUNIT_ASSERT_EQUAL( true , testMolecules.empty());
   }
 
   {
-    std::vector<molecule*> testMolecules = World::get()->getAllMolecules(!NoMolecules());
+    std::vector<molecule*> testMolecules = World::getInstance().getAllMolecules(!NoMolecules());
     CPPUNIT_ASSERT_EQUAL( true , hasAllMolecules(testMolecules,moleculeIds));
     CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateMolecules(testMolecules));
@@ -143 +143 @@
   // exclude and include some molecules
   {
-    std::vector<molecule*> testMolecules = World::get()->getAllMolecules(AllMolecules()&&(!MoleculeById(moleculeIds[MOLECULE_COUNT/2])));
+    std::vector<molecule*> testMolecules = World::getInstance().getAllMolecules(AllMolecules()&&(!MoleculeById(moleculeIds[MOLECULE_COUNT/2])));
     std::set<moleculeId_t> excluded;
     excluded.insert(moleculeIds[MOLECULE_COUNT/2]);
@@ -152 +152 @@
 
   {
-    std::vector<molecule*> testMolecules = World::get()->getAllMolecules(NoMolecules()||(MoleculeById(moleculeIds[MOLECULE_COUNT/2])));
+    std::vector<molecule*> testMolecules = World::getInstance().getAllMolecules(NoMolecules()||(MoleculeById(moleculeIds[MOLECULE_COUNT/2])));
     CPPUNIT_ASSERT_EQUAL( (size_t)1, testMolecules.size());
     CPPUNIT_ASSERT_EQUAL( moleculeIds[MOLECULE_COUNT/2], testMolecules[0]->getId());