Changeset 57f5cf for src/unittests/DescriptorUnittest.cpp

Timestamp:

Mar 4, 2010, 9:49:45 AM (16 years ago)

Author:

Saskia Metzler <metzler@…>

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:

ab4b55

Parents:

6bc51d (diff), 88d586 (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 commit 'till/StructureRefactoring' into StateAndFormatParser

Conflicts:

molecuilder/src/Makefile.am
molecuilder/src/unittests/Makefile.am

SOURCE and HEADER are both one long line and thus could not be merged automatically.

File:

• src/unittests/DescriptorUnittest.cpp (modified) (8 diffs)

src/unittests/DescriptorUnittest.cpp

@@ -27 +27 @@
 CPPUNIT_TEST_SUITE_REGISTRATION( DescriptorUnittest );
 
-// some stubs
-class AtomStub : public atom {
-public:
-  AtomStub(int _id) :
-  atom(),
-  id(_id)
-  {}
-
-  virtual int getId(){
-    return id;
-  }
-
-private:
-  int id;
-};
-
-
 // set up and tear down
 void DescriptorUnittest::setUp(){
   World::get();
   for(int i=0;i<ATOM_COUNT;++i){
-    atoms[i]= new AtomStub(i);
+    atoms[i]= World::get()->createAtom();
+    atomIds[i] = atoms[i]->getId();
   }
 }
 void DescriptorUnittest::tearDown(){
   World::destroy();
-  for(int i=0;i<ATOM_COUNT;++i){
-    delete atoms[i];
-  }
 }
 
 // some helper functions
-bool hasAll(std::vector<atom*> atoms,int min, int max, std::set<int> excluded = std::set<int>()){
-  for(int i=min;i<max;++i){
-    if(!excluded.count(i)){
+bool hasAll(std::vector<atom*> atoms,int ids[ATOM_COUNT], std::set<int> excluded = std::set<int>()){
+  for(int i=0;i<ATOM_COUNT;++i){
+    int id = ids[i];
+    if(!excluded.count(id)){
       std::vector<atom*>::iterator iter;
       bool res=false;
       for(iter=atoms.begin();iter!=atoms.end();++iter){
-        res |= (*iter)->getId() == i;
+        res |= (*iter)->getId() == id;
       }
       if(!res) {
-        cout << "Atom " << i << " missing in returned list" << endl;
+        cout << "Atom " << id << " missing in returned list" << endl;
         return false;
       }
@@ -91 +73 @@
 void DescriptorUnittest::AtomBaseSetsTest(){
   std::vector<atom*> allAtoms = World::get()->getAllAtoms(AllAtoms());
-  CPPUNIT_ASSERT_EQUAL( true , hasAll(allAtoms,0,ATOM_COUNT));
+  CPPUNIT_ASSERT_EQUAL( true , hasAll(allAtoms,atomIds));
   CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicates(allAtoms));
 
@@ -100 +82 @@
   // test Atoms from boundaries and middle of the set
   atom* testAtom;
-  testAtom = World::get()->getAtom(AtomById(0));
-  CPPUNIT_ASSERT_EQUAL( 0, testAtom->getId());
-  testAtom = World::get()->getAtom(AtomById(ATOM_COUNT/2));
-  CPPUNIT_ASSERT_EQUAL( ATOM_COUNT/2, testAtom->getId());
-  testAtom = World::get()->getAtom(AtomById(ATOM_COUNT-1));
-  CPPUNIT_ASSERT_EQUAL( ATOM_COUNT-1, testAtom->getId());
+  testAtom = World::get()->getAtom(AtomById(atomIds[0]));
+  CPPUNIT_ASSERT(testAtom);
+  CPPUNIT_ASSERT_EQUAL( atomIds[0], testAtom->getId());
+  testAtom = World::get()->getAtom(AtomById(atomIds[ATOM_COUNT/2]));
+  CPPUNIT_ASSERT(testAtom);
+  CPPUNIT_ASSERT_EQUAL( atomIds[ATOM_COUNT/2], testAtom->getId());
+  testAtom = World::get()->getAtom(AtomById(atomIds[ATOM_COUNT-1]));
+  CPPUNIT_ASSERT(testAtom);
+  CPPUNIT_ASSERT_EQUAL( atomIds[ATOM_COUNT-1], testAtom->getId());
 
+  // find some ID that has not been created
+  int outsideId =-1;
+  bool res = false;
+  while(!res) {
+    ++outsideId;
+    res = true;
+    for(int i = 0; i < ATOM_COUNT; ++i){
+      res &= atomIds[i]!=outsideId;
+    }
+  }
   // test from outside of set
-  testAtom = World::get()->getAtom(AtomById(ATOM_COUNT));
+  testAtom = World::get()->getAtom(AtomById(outsideId));
   CPPUNIT_ASSERT(!testAtom);
 }
@@ -115 +110 @@
   {
     std::vector<atom*> testAtoms = World::get()->getAllAtoms(AllAtoms()||NoAtoms());
-    CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,0,ATOM_COUNT));
+    CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,atomIds));
     CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicates(testAtoms));
   }
@@ -121 +116 @@
   {
     std::vector<atom*> testAtoms = World::get()->getAllAtoms(NoAtoms()||AllAtoms());
-    CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,0,ATOM_COUNT));
+    CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,atomIds));
     CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicates(testAtoms));
   }
@@ -142 +137 @@
   {
     std::vector<atom*> testAtoms = World::get()->getAllAtoms(!NoAtoms());
-    CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,0,ATOM_COUNT));
+    CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,atomIds));
     CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicates(testAtoms));
   }
@@ -148 +143 @@
   // exclude and include some atoms
   {
-    std::vector<atom*> testAtoms = World::get()->getAllAtoms(AllAtoms()&&(!AtomById(ATOM_COUNT/2)));
+    std::vector<atom*> testAtoms = World::get()->getAllAtoms(AllAtoms()&&(!AtomById(atomIds[ATOM_COUNT/2])));
     std::set<int> excluded;
-    excluded.insert(ATOM_COUNT/2);
-    CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,0,ATOM_COUNT,excluded));
+    excluded.insert(atomIds[ATOM_COUNT/2]);
+    CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,atomIds,excluded));
     CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicates(testAtoms));
     CPPUNIT_ASSERT_EQUAL( (size_t)(ATOM_COUNT-1), testAtoms.size());
@@ -157 +152 @@
 
   {
-    std::vector<atom*> testAtoms = World::get()->getAllAtoms(NoAtoms()||(AtomById(ATOM_COUNT/2)));
+    std::vector<atom*> testAtoms = World::get()->getAllAtoms(NoAtoms()||(AtomById(atomIds[ATOM_COUNT/2])));
     CPPUNIT_ASSERT_EQUAL( (size_t)1, testAtoms.size());
-    CPPUNIT_ASSERT_EQUAL( ATOM_COUNT/2, testAtoms[0]->getId());
+    CPPUNIT_ASSERT_EQUAL( atomIds[ATOM_COUNT/2], testAtoms[0]->getId());
   }
 }