Changeset 46d958 for src/unittests


Ignore:
Timestamp:
Feb 24, 2010, 4:21:12 PM (15 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:
02ee15
Parents:
b54ac8
git-author:
Tillmann Crueger <crueger@…> (02/24/10 15:29:12)
git-committer:
Tillmann Crueger <crueger@…> (02/24/10 16:21:12)
Message:

Made the world solely responsible for creating and destroying atoms.

Location:
src/unittests
Files:
12 edited

Legend:

Unmodified
Added
Removed

  • src/unittests/AnalysisCorrelationToPointUnitTest.cpp

    rb54ac8 r46d958  
    1717#include "AnalysisCorrelationToPointUnitTest.hpp"
    1818
     19#include "World.hpp"
    1920#include "atom.hpp"
    2021#include "boundary.hpp"
    … …  
    5657  // construct molecule (tetraeder of hydrogens)
    5758  TestMolecule = new molecule(tafel);
    58   Walker = new atom();
     59  Walker = World::get()->createAtom();
    5960  Walker->type = hydrogen;
    6061  Walker->node->Init(1., 0., 1. );
    6162  TestMolecule->AddAtom(Walker);
    62   Walker = new atom();
     63  Walker = World::get()->createAtom();
    6364  Walker->type = hydrogen;
    6465  Walker->node->Init(0., 1., 1. );
    6566  TestMolecule->AddAtom(Walker);
    66   Walker = new atom();
     67  Walker = World::get()->createAtom();
    6768  Walker->type = hydrogen;
    6869  Walker->node->Init(1., 1., 0. );
    6970  TestMolecule->AddAtom(Walker);
    70   Walker = new atom();
     71  Walker = World::get()->createAtom();
    7172  Walker->type = hydrogen;
    7273  Walker->node->Init(0., 0., 0. );

  • src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

    rb54ac8 r46d958  
    1717#include "AnalysisCorrelationToSurfaceUnitTest.hpp"
    1818
     19#include "World.hpp"
    1920#include "atom.hpp"
    2021#include "boundary.hpp"
    … …  
    6162  // construct molecule (tetraeder of hydrogens) base
    6263  TestMolecule = new molecule(tafel);
    63   Walker = new atom();
     64  Walker = World::get()->createAtom();
    6465  Walker->type = hydrogen;
    6566  Walker->node->Init(1., 0., 1. );
    6667  TestMolecule->AddAtom(Walker);
    67   Walker = new atom();
     68  Walker = World::get()->createAtom();
    6869  Walker->type = hydrogen;
    6970  Walker->node->Init(0., 1., 1. );
    7071  TestMolecule->AddAtom(Walker);
    71   Walker = new atom();
     72  Walker = World::get()->createAtom();
    7273  Walker->type = hydrogen;
    7374  Walker->node->Init(1., 1., 0. );
    7475  TestMolecule->AddAtom(Walker);
    75   Walker = new atom();
     76  Walker = World::get()->createAtom();
    7677  Walker->type = hydrogen;
    7778  Walker->node->Init(0., 0., 0. );
    … …  
    9495
    9596  // add outer atoms
    96   Walker = new atom();
     97  Walker = World::get()->createAtom();
    9798  Walker->type = carbon;
    9899  Walker->node->Init(4., 0., 4. );
    99100  TestMolecule->AddAtom(Walker);
    100   Walker = new atom();
     101  Walker = World::get()->createAtom();
    101102  Walker->type = carbon;
    102103  Walker->node->Init(0., 4., 4. );
    103104  TestMolecule->AddAtom(Walker);
    104   Walker = new atom();
     105  Walker = World::get()->createAtom();
    105106  Walker->type = carbon;
    106107  Walker->node->Init(4., 4., 0. );
    107108  TestMolecule->AddAtom(Walker);
    108109  // add inner atoms
    109   Walker = new atom();
     110  Walker = World::get()->createAtom();
    110111  Walker->type = carbon;
    111112  Walker->node->Init(0.5, 0.5, 0.5 );

  • src/unittests/AnalysisPairCorrelationUnitTest.cpp

    rb54ac8 r46d958  
    1717#include "AnalysisPairCorrelationUnitTest.hpp"
    1818
     19#include "World.hpp"
    1920#include "atom.hpp"
    2021#include "boundary.hpp"
    … …  
    5556  // construct molecule (tetraeder of hydrogens)
    5657  TestMolecule = new molecule(tafel);
    57   Walker = new atom();
     58  Walker = World::get()->createAtom();
    5859  Walker->type = hydrogen;
    5960  Walker->node->Init(1., 0., 1. );
    6061  TestMolecule->AddAtom(Walker);
    61   Walker = new atom();
     62  Walker = World::get()->createAtom();
    6263  Walker->type = hydrogen;
    6364  Walker->node->Init(0., 1., 1. );
    6465  TestMolecule->AddAtom(Walker);
    65   Walker = new atom();
     66  Walker = World::get()->createAtom();
    6667  Walker->type = hydrogen;
    6768  Walker->node->Init(1., 1., 0. );
    6869  TestMolecule->AddAtom(Walker);
    69   Walker = new atom();
     70  Walker = World::get()->createAtom();
    7071  Walker->type = hydrogen;
    7172  Walker->node->Init(0., 0., 0. );

  • src/unittests/DescriptorUnittest.cpp

    rb54ac8 r46d958  
    2222CPPUNIT_TEST_SUITE_REGISTRATION( DescriptorUnittest );
    2323
    24 // some stubs
    25 class AtomStub : public atom {
    26 public:
    27   AtomStub(int _id) :
    28   atom(),
    29   id(_id)
    30   {}
    31 
    32   virtual int getId(){
    33     return id;
    34   }
    35 
    36 private:
    37   int id;
    38 };
    39 
    40 
    4124// set up and tear down
    4225void DescriptorUnittest::setUp(){
    4326  World::get();
    4427  for(int i=0;i<ATOM_COUNT;++i){
    45     atoms[i]= new AtomStub(i);
     28    atoms[i]= World::get()->createAtom();
     29    atomIds[i] = atoms[i]->getId();
    4630  }
    4731}
    4832void DescriptorUnittest::tearDown(){
    4933  World::destroy();
    50   for(int i=0;i<ATOM_COUNT;++i){
    51     delete atoms[i];
    52   }
    5334}
    5435
    5536// some helper functions
    56 bool hasAll(std::vector<atom*> atoms,int min, int max, std::set<int> excluded = std::set<int>()){
    57   for(int i=min;i<max;++i){
    58     if(!excluded.count(i)){
     37bool hasAll(std::vector<atom*> atoms,int ids[ATOM_COUNT], std::set<int> excluded = std::set<int>()){
     38  for(int i=0;i<ATOM_COUNT;++i){
     39    int id = ids[i];
     40    if(!excluded.count(id)){
    5941      std::vector<atom*>::iterator iter;
    6042      bool res=false;
    6143      for(iter=atoms.begin();iter!=atoms.end();++iter){
    62         res |= (*iter)->getId() == i;
     44        res |= (*iter)->getId() == id;
    6345      }
    6446      if(!res) {
    65         cout << "Atom " << i << " missing in returned list" << endl;
     47        cout << "Atom " << id << " missing in returned list" << endl;
    6648        return false;
    6749      }
    … …  
    8668void DescriptorUnittest::AtomBaseSetsTest(){
    8769  std::vector<atom*> allAtoms = World::get()->getAllAtoms(AllAtoms());
    88   CPPUNIT_ASSERT_EQUAL( true , hasAll(allAtoms,0,ATOM_COUNT));
     70  CPPUNIT_ASSERT_EQUAL( true , hasAll(allAtoms,atomIds));
    8971  CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicates(allAtoms));
    9072
    … …  
    9577  // test Atoms from boundaries and middle of the set
    9678  atom* testAtom;
    97   testAtom = World::get()->getAtom(AtomById(0));
    98   CPPUNIT_ASSERT_EQUAL( 0, testAtom->getId());
    99   testAtom = World::get()->getAtom(AtomById(ATOM_COUNT/2));
    100   CPPUNIT_ASSERT_EQUAL( ATOM_COUNT/2, testAtom->getId());
    101   testAtom = World::get()->getAtom(AtomById(ATOM_COUNT-1));
    102   CPPUNIT_ASSERT_EQUAL( ATOM_COUNT-1, testAtom->getId());
     79  testAtom = World::get()->getAtom(AtomById(atomIds[0]));
     80  CPPUNIT_ASSERT(testAtom);
     81  CPPUNIT_ASSERT_EQUAL( atomIds[0], testAtom->getId());
     82  testAtom = World::get()->getAtom(AtomById(atomIds[ATOM_COUNT/2]));
     83  CPPUNIT_ASSERT(testAtom);
     84  CPPUNIT_ASSERT_EQUAL( atomIds[ATOM_COUNT/2], testAtom->getId());
     85  testAtom = World::get()->getAtom(AtomById(atomIds[ATOM_COUNT-1]));
     86  CPPUNIT_ASSERT(testAtom);
     87  CPPUNIT_ASSERT_EQUAL( atomIds[ATOM_COUNT-1], testAtom->getId());
    10388
     89  // find some ID that has not been created
     90  int outsideId =-1;
     91  bool res = false;
     92  while(!res) {
     93    ++outsideId;
     94    res = true;
     95    for(int i = 0; i < ATOM_COUNT; ++i){
     96      res &= atomIds[i]!=outsideId;
     97    }
     98  }
    10499  // test from outside of set
    105   testAtom = World::get()->getAtom(AtomById(ATOM_COUNT));
     100  testAtom = World::get()->getAtom(AtomById(outsideId));
    106101  CPPUNIT_ASSERT(!testAtom);
    107102}
    … …  
    110105  {
    111106    std::vector<atom*> testAtoms = World::get()->getAllAtoms(AllAtoms()||NoAtoms());
    112     CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,0,ATOM_COUNT));
     107    CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,atomIds));
    113108    CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicates(testAtoms));
    114109  }
    … …  
    116111  {
    117112    std::vector<atom*> testAtoms = World::get()->getAllAtoms(NoAtoms()||AllAtoms());
    118     CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,0,ATOM_COUNT));
     113    CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,atomIds));
    119114    CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicates(testAtoms));
    120115  }
    … …  
    137132  {
    138133    std::vector<atom*> testAtoms = World::get()->getAllAtoms(!NoAtoms());
    139     CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,0,ATOM_COUNT));
     134    CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,atomIds));
    140135    CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicates(testAtoms));
    141136  }
    … …  
    143138  // exclude and include some atoms
    144139  {
    145     std::vector<atom*> testAtoms = World::get()->getAllAtoms(AllAtoms()&&(!AtomById(ATOM_COUNT/2)));
     140    std::vector<atom*> testAtoms = World::get()->getAllAtoms(AllAtoms()&&(!AtomById(atomIds[ATOM_COUNT/2])));
    146141    std::set<int> excluded;
    147     excluded.insert(ATOM_COUNT/2);
    148     CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,0,ATOM_COUNT,excluded));
     142    excluded.insert(atomIds[ATOM_COUNT/2]);
     143    CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,atomIds,excluded));
    149144    CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicates(testAtoms));
    150145    CPPUNIT_ASSERT_EQUAL( (size_t)(ATOM_COUNT-1), testAtoms.size());
    … …  
    152147
    153148  {
    154     std::vector<atom*> testAtoms = World::get()->getAllAtoms(NoAtoms()||(AtomById(ATOM_COUNT/2)));
     149    std::vector<atom*> testAtoms = World::get()->getAllAtoms(NoAtoms()||(AtomById(atomIds[ATOM_COUNT/2])));
    155150    CPPUNIT_ASSERT_EQUAL( (size_t)1, testAtoms.size());
    156     CPPUNIT_ASSERT_EQUAL( ATOM_COUNT/2, testAtoms[0]->getId());
     151    CPPUNIT_ASSERT_EQUAL( atomIds[ATOM_COUNT/2], testAtoms[0]->getId());
    157152  }
    158153}

  • src/unittests/DescriptorUnittest.hpp

    rb54ac8 r46d958  
    3333private:
    3434  atom *atoms [ATOM_COUNT];
     35  int atomIds [ATOM_COUNT];
    3536};
    3637

  • src/unittests/Makefile.am

    rb54ac8 r46d958  
    3030  CacheableTest \
    3131  DescriptorUnittest \
    32   manipulateAtomsTest \
     32  manipulateAtomsTest \ 
    3333  atomsCalculationTest \
    34   ${MENUTESTS} 
    35    
     34  ${MENUTESTS}
     35 
     36
     37     
    3638 
    3739check_PROGRAMS = $(TESTS)

  • src/unittests/analysisbondsunittest.cpp

    rb54ac8 r46d958  
    1616#include <cstring>
    1717
     18#include "World.hpp"
    1819#include "analysis_bonds.hpp"
    1920#include "analysisbondsunittest.hpp"
    … …  
    6263  // construct molecule (tetraeder of hydrogens)
    6364  TestMolecule = new molecule(tafel);
    64   Walker = new atom();
     65  Walker = World::get()->createAtom();
    6566  Walker->type = hydrogen;
    6667  Walker->node->Init(1.5, 0., 1.5 );
    6768  TestMolecule->AddAtom(Walker);
    68   Walker = new atom();
     69  Walker = World::get()->createAtom();
    6970  Walker->type = hydrogen;
    7071  Walker->node->Init(0., 1.5, 1.5 );
    7172  TestMolecule->AddAtom(Walker);
    72   Walker = new atom();
     73  Walker = World::get()->createAtom();
    7374  Walker->type = hydrogen;
    7475  Walker->node->Init(1.5, 1.5, 0. );
    7576  TestMolecule->AddAtom(Walker);
    76   Walker = new atom();
     77  Walker = World::get()->createAtom();
    7778  Walker->type = hydrogen;
    7879  Walker->node->Init(0., 0., 0. );
    7980  TestMolecule->AddAtom(Walker);
    80   Walker = new atom();
     81  Walker = World::get()->createAtom();
    8182  Walker->type = carbon;
    8283  Walker->node->Init(0.5, 0.5, 0.5 );

  • src/unittests/atomsCalculationTest.cpp

    rb54ac8 r46d958  
    5454  for(int i=0;i<ATOM_COUNT;++i){
    5555    atoms[i]= new AtomStub(i);
     56    World::get()->registerAtom(atoms[i]);
    5657  }
    5758}
    5859void atomsCalculationTest::tearDown(){
    5960  World::destroy();
    60   for(int i=0;i<ATOM_COUNT;++i){
    61     delete atoms[i];
    62   }
    6361  ActionRegistry::purgeRegistry();
    6462}

  • src/unittests/atomsCalculationTest.hpp

    rb54ac8 r46d958  
    3131private:
    3232  atom *atoms [ATOM_COUNT];
     33  int atomIds [ATOM_COUNT];
    3334};
    3435

  • src/unittests/bondgraphunittest.cpp

    rb54ac8 r46d958  
    1616#include <cstring>
    1717
     18#include "World.hpp"
    1819#include "atom.hpp"
    1920#include "bond.hpp"
    … …  
    5758  // construct molecule (tetraeder of hydrogens)
    5859  TestMolecule = new molecule(tafel);
    59   Walker = new atom();
     60  Walker = World::get()->createAtom();
    6061  Walker->type = hydrogen;
    6162  Walker->node->Init(1., 0., 1. );
    6263  TestMolecule->AddAtom(Walker);
    63   Walker = new atom();
     64  Walker = World::get()->createAtom();
    6465  Walker->type = hydrogen;
    6566  Walker->node->Init(0., 1., 1. );
    6667  TestMolecule->AddAtom(Walker);
    67   Walker = new atom();
     68  Walker = World::get()->createAtom();
    6869  Walker->type = hydrogen;
    6970  Walker->node->Init(1., 1., 0. );
    7071  TestMolecule->AddAtom(Walker);
    71   Walker = new atom();
     72  Walker = World::get()->createAtom();
    7273  Walker->type = hydrogen;
    7374  Walker->node->Init(0., 0., 0. );

  • src/unittests/listofbondsunittest.cpp

    rb54ac8 r46d958  
    1616#include "listofbondsunittest.hpp"
    1717
     18#include "World.hpp"
    1819#include "atom.hpp"
    1920#include "bond.hpp"
    … …  
    5051  // construct molecule (tetraeder of hydrogens)
    5152  TestMolecule = new molecule(tafel);
    52   Walker = new atom();
     53  Walker = World::get()->createAtom();
    5354  Walker->type = hydrogen;
    5455  Walker->node->Init(1., 0., 1. );
    5556  TestMolecule->AddAtom(Walker);
    56   Walker = new atom();
     57  Walker = World::get()->createAtom();
    5758  Walker->type = hydrogen;
    5859  Walker->node->Init(0., 1., 1. );
    5960  TestMolecule->AddAtom(Walker);
    60   Walker = new atom();
     61  Walker = World::get()->createAtom();
    6162  Walker->type = hydrogen;
    6263  Walker->node->Init(1., 1., 0. );
    6364  TestMolecule->AddAtom(Walker);
    64   Walker = new atom();
     65  Walker = World::get()->createAtom();
    6566  Walker->type = hydrogen;
    6667  Walker->node->Init(0., 0., 0. );
    … …  
    242243
    243244  // remove atom2
    244   delete(atom2);
     245  World::get()->destroyAtom(atom2);
    245246
    246247  // check bond if removed from other atom

  • src/unittests/manipulateAtomsTest.cpp

    rb54ac8 r46d958  
    6969  for(int i=0;i<ATOM_COUNT;++i){
    7070    atoms[i]= new AtomStub(i);
     71    World::get()->registerAtom(atoms[i]);
    7172  }
    7273}
    7374void manipulateAtomsTest::tearDown(){
    7475  World::destroy();
    75   for(int i=0;i<ATOM_COUNT;++i){
    76     delete atoms[i];
    77   }
    7876  ActionRegistry::purgeRegistry();
    7977}
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