Changeset ead4e6 for src/unittests

Timestamp:

Mar 12, 2010, 1:16:01 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, 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:

745a85

Parents:

c3dbe0

Message:

Made the periodentafel use STL-containers instead of custom llists

Location:

src/unittests

Files:

• AtomDescriptorTest.hpp (modified) (1 diff)
• CacheableTest.cpp (modified) (2 diffs)
• MoleculeDescriptorTest.hpp (modified) (1 diff)
• analysisbondsunittest.cpp (modified) (1 diff)
• atomsCalculationTest.cpp (modified) (4 diffs)
• atomsCalculationTest.hpp (modified) (2 diffs)
• bondgraphunittest.cpp (modified) (1 diff)

src/unittests/AtomDescriptorTest.hpp

@@ -11 +11 @@
 #include <cppunit/extensions/HelperMacros.h>
 
-#include "defs.hpp"
+#include "types.hpp"
 
 #define ATOM_COUNT (10)

src/unittests/CacheableTest.cpp

@@ -27 +27 @@
 class threeNumbers : public Observable {
 public:
-  bool hasRecalced;
   int x;
   int y;
   int z;
+  Cacheable<int> sum;
+  bool hasRecalced;
 
   void setX(int _x){
@@ -54 +55 @@
 
   threeNumbers(int _x,int _y, int _z) :
+    x(_x),y(_y),z(_z),
     sum(this,boost::bind(&threeNumbers::calcSum,this)),
-    x(_x),y(_y),z(_z),
     hasRecalced(false)
   {}
-
-  Cacheable<int> sum;
 };
 

src/unittests/MoleculeDescriptorTest.hpp

@@ -11 +11 @@
 #include <cppunit/extensions/HelperMacros.h>
 
-#include "defs.hpp"
+#include "types.hpp"
 
 #define MOLECULE_COUNT (10)

src/unittests/analysisbondsunittest.cpp

@@ -53 +53 @@
   strcpy(hydrogen->symbol, "H");
   carbon = new element;
-  carbon->Z = 1;
+  carbon->Z = 2;
   carbon->Valence = 4;
   carbon->NoValenceOrbitals = 4;

src/unittests/atomsCalculationTest.cpp

@@ -31 +31 @@
 CPPUNIT_TEST_SUITE_REGISTRATION( atomsCalculationTest );
 
-// some stubs
-class AtomStub : public atom {
-public:
-  AtomStub(atomId_t _id) :
-  atom(),
-  id(_id),
-  manipulated(false)
-  {}
-
-  virtual atomId_t getId(){
-    return id;
-  }
-
-  virtual void doSomething(){
-    manipulated = true;
-  }
-
-  bool manipulated;
-private:
-  atomId_t id;
-};
-
 // set up and tear down
 void atomsCalculationTest::setUp(){
   World::getInstance();
   for(int i=0;i<ATOM_COUNT;++i){
-    atoms[i]= new AtomStub(i);
-    World::getInstance().registerAtom(atoms[i]);
+    atoms[i]= World::getInstance().createAtom();
+    atomIds[i]= atoms[i]->getId();
   }
 }
@@ -67 +45 @@
 
 // some helper functions
-static bool hasAll(std::vector<int> ids,int min, int max, std::set<int> excluded = std::set<int>()){
-  for(int i=min;i<max;++i){
-    if(!excluded.count(i)){
-      std::vector<int>::iterator iter;
+static bool hasAllIds(std::vector<atomId_t> atoms,atomId_t ids[ATOM_COUNT], std::set<atomId_t> excluded = std::set<atomId_t>()){
+  for(int i=0;i<ATOM_COUNT;++i){
+    atomId_t id = ids[i];
+    if(!excluded.count(id)){
+      std::vector<atomId_t>::iterator iter;
       bool res=false;
-      for(iter=ids.begin();iter!=ids.end();++iter){
-        res |= (*iter) == i;
+      for(iter=atoms.begin();iter!=atoms.end();++iter){
+        res |= (*iter) == id;
       }
       if(!res) {
-        cout << "Atom " << i << " missing in returned list" << endl;
+        cout << "Atom " << id << " missing in returned list" << endl;
         return false;
       }
@@ -84 +63 @@
 }
 
-static bool hasNoDuplicates(std::vector<int> ids){
-  std::set<int> found;
-  std::vector<int>::iterator iter;
+static bool hasNoDuplicates(std::vector<atomId_t> ids){
+  std::set<atomId_t> found;
+  std::vector<atomId_t>::iterator iter;
   for(iter=ids.begin();iter!=ids.end();++iter){
     int id = (*iter);
@@ -97 +76 @@
 
 void atomsCalculationTest::testCalculateSimple(){
-  AtomsCalculation<int> *calc = World::getInstance().calcOnAtoms<int>(boost::bind(&atom::getId,_1),"FOO",AllAtoms());
-  std::vector<int> allIds = (*calc)();
-  CPPUNIT_ASSERT(hasAll(allIds,0,ATOM_COUNT));
+  AtomsCalculation<atomId_t> *calc = World::getInstance().calcOnAtoms<atomId_t>(boost::bind(&atom::getId,_1),"FOO",AllAtoms());
+  std::vector<atomId_t> allIds = (*calc)();
+  CPPUNIT_ASSERT(hasAllIds(allIds,atomIds));
   CPPUNIT_ASSERT(hasNoDuplicates(allIds));
 }
 
 void atomsCalculationTest::testCalculateExcluded(){
-  int excluded = ATOM_COUNT/2;
-  AtomsCalculation<int> *calc = World::getInstance().calcOnAtoms<int>(boost::bind(&atom::getId,_1),"FOO",AllAtoms() && !AtomById(excluded));
-  std::vector<int> allIds = (*calc)();
-  std::set<int> excluded_set;
+  atomId_t excluded = atomIds[ATOM_COUNT/2];
+  AtomsCalculation<atomId_t> *calc = World::getInstance().calcOnAtoms<atomId_t>(boost::bind(&atom::getId,_1),"FOO",AllAtoms() && !AtomById(excluded));
+  std::vector<atomId_t> allIds = (*calc)();
+  std::set<atomId_t> excluded_set;
   excluded_set.insert(excluded);
-  CPPUNIT_ASSERT(hasAll(allIds,0,ATOM_COUNT,excluded_set));
+  CPPUNIT_ASSERT(hasAllIds(allIds,atomIds,excluded_set));
   CPPUNIT_ASSERT(hasNoDuplicates(allIds));
   CPPUNIT_ASSERT_EQUAL((size_t)(ATOM_COUNT-1),allIds.size());

src/unittests/atomsCalculationTest.hpp

@@ -12 +12 @@
 
 #define ATOM_COUNT (10)
+
+#include "types.hpp"
 
 class atom;
@@ -31 +33 @@
 private:
   atom *atoms [ATOM_COUNT];
-  int atomIds [ATOM_COUNT];
+  atomId_t atomIds [ATOM_COUNT];
 };
 

src/unittests/bondgraphunittest.cpp

@@ -51 +51 @@
   strcpy(hydrogen->symbol, "H");
   carbon = new element;
-  carbon->Z = 1;
+  carbon->Z = 2;
   strcpy(carbon->name, "carbon");
   strcpy(carbon->symbol, "C");