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  • src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

    re65de8 rd74077  
    4444  ASSERT_DO(Assert::Throw);
    4545
     46  setVerbosity(5);
     47
    4648  atom *Walker = NULL;
    4749
    … …  
    6264
    6365  Walker = World::getInstance().createAtom();
    64   Walker->type = hydrogen;
    65   *Walker->node = Vector(1., 0., 1. );
    66   TestSurfaceMolecule->AddAtom(Walker);
    67 
    68   Walker = World::getInstance().createAtom();
    69   Walker->type = hydrogen;
    70   *Walker->node = Vector(0., 1., 1. );
    71   TestSurfaceMolecule->AddAtom(Walker);
    72 
    73   Walker = World::getInstance().createAtom();
    74   Walker->type = hydrogen;
    75   *Walker->node = Vector(1., 1., 0. );
    76   TestSurfaceMolecule->AddAtom(Walker);
    77 
    78   Walker = World::getInstance().createAtom();
    79   Walker->type = hydrogen;
    80   *Walker->node = Vector(0., 0., 0. );
     66  Walker->setType(hydrogen);
     67  Walker->setPosition(Vector(1., 0., 1. ));
     68  TestSurfaceMolecule->AddAtom(Walker);
     69
     70  Walker = World::getInstance().createAtom();
     71  Walker->setType(hydrogen);
     72  Walker->setPosition(Vector(0., 1., 1. ));
     73  TestSurfaceMolecule->AddAtom(Walker);
     74
     75  Walker = World::getInstance().createAtom();
     76  Walker->setType(hydrogen);
     77  Walker->setPosition(Vector(1., 1., 0. ));
     78  TestSurfaceMolecule->AddAtom(Walker);
     79
     80  Walker = World::getInstance().createAtom();
     81  Walker->setType(hydrogen);
     82  Walker->setPosition(Vector(0., 0., 0. ));
    8183  TestSurfaceMolecule->AddAtom(Walker);
    8284
    … …  
    9597  TestSurfaceMolecule = World::getInstance().createMolecule();
    9698  Walker = World::getInstance().createAtom();
    97   Walker->type = carbon;
    98   *Walker->node = Vector(4., 0., 4. );
    99   TestSurfaceMolecule->AddAtom(Walker);
    100 
    101   Walker = World::getInstance().createAtom();
    102   Walker->type = carbon;
    103   *Walker->node = Vector(0., 4., 4. );
    104   TestSurfaceMolecule->AddAtom(Walker);
    105 
    106   Walker = World::getInstance().createAtom();
    107   Walker->type = carbon;
    108   *Walker->node = Vector(4., 4., 0. );
     99  Walker->setType(carbon);
     100  Walker->setPosition(Vector(4., 0., 4. ));
     101  TestSurfaceMolecule->AddAtom(Walker);
     102
     103  Walker = World::getInstance().createAtom();
     104  Walker->setType(carbon);
     105  Walker->setPosition(Vector(0., 4., 4. ));
     106  TestSurfaceMolecule->AddAtom(Walker);
     107
     108  Walker = World::getInstance().createAtom();
     109  Walker->setType(carbon);
     110  Walker->setPosition(Vector(4., 4., 0. ));
    109111  TestSurfaceMolecule->AddAtom(Walker);
    110112
    111113  // add inner atoms
    112114  Walker = World::getInstance().createAtom();
    113   Walker->type = carbon;
    114   *Walker->node = Vector(0.5, 0.5, 0.5 );
     115  Walker->setType(carbon);
     116  Walker->setPosition(Vector(0.5, 0.5, 0.5 ));
    115117  TestSurfaceMolecule->AddAtom(Walker);
    116118
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