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  • src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

    r920c70 rc78d44  
    2525#include "tesselation.hpp"
    2626#include "World.hpp"
     27#include "Helpers/Assert.hpp"
    2728
    2829#include "Helpers/Assert.hpp"
    … …  
    3940void AnalysisCorrelationToSurfaceUnitTest::setUp()
    4041{
    41   //ASSERT_DO(Assert::Throw);
     42  ASSERT_DO(Assert::Throw);
    4243
    4344  atom *Walker = NULL;
    … …  
    5152  LC = NULL;
    5253
     54  // prepare element list
     55  hydrogen = World::getInstance().getPeriode()->FindElement(1);
     56  CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");
     57  elements.clear();
     58
    5359  // construct molecule (tetraeder of hydrogens) base
    54   hydrogen = World::getInstance().getPeriode()->FindElement(1);
    5560  TestSurfaceMolecule = World::getInstance().createMolecule();
     61
    5662  Walker = World::getInstance().createAtom();
    5763  Walker->type = hydrogen;
    5864  *Walker->node = Vector(1., 0., 1. );
    59 
    60   TestSurfaceMolecule->AddAtom(Walker);
     65  TestSurfaceMolecule->AddAtom(Walker);
     66
    6167  Walker = World::getInstance().createAtom();
    6268  Walker->type = hydrogen;
    6369  *Walker->node = Vector(0., 1., 1. );
    6470  TestSurfaceMolecule->AddAtom(Walker);
     71
    6572  Walker = World::getInstance().createAtom();
    6673  Walker->type = hydrogen;
    6774  *Walker->node = Vector(1., 1., 0. );
    6875  TestSurfaceMolecule->AddAtom(Walker);
     76
    6977  Walker = World::getInstance().createAtom();
    7078  Walker->type = hydrogen;
    … …  
    7381
    7482  // check that TestMolecule was correctly constructed
    75   CPPUNIT_ASSERT_EQUAL( TestSurfaceMolecule->AtomCount, 4 );
     83  CPPUNIT_ASSERT_EQUAL( TestSurfaceMolecule->getAtomCount(), 4 );
    7684
    7785  TestList = World::getInstance().getMolecules();
    … …  
    9199  *Walker->node = Vector(4., 0., 4. );
    92100  TestSurfaceMolecule->AddAtom(Walker);
     101
    93102  Walker = World::getInstance().createAtom();
    94103  Walker->type = carbon;
    95104  *Walker->node = Vector(0., 4., 4. );
    96105  TestSurfaceMolecule->AddAtom(Walker);
     106
    97107  Walker = World::getInstance().createAtom();
    98108  Walker->type = carbon;
    99109  *Walker->node = Vector(4., 4., 0. );
    100110  TestSurfaceMolecule->AddAtom(Walker);
     111
    101112  // add inner atoms
    102113  Walker = World::getInstance().createAtom();
    … …  
    104115  *Walker->node = Vector(0.5, 0.5, 0.5 );
    105116  TestSurfaceMolecule->AddAtom(Walker);
     117
    106118  TestSurfaceMolecule->ActiveFlag = true;
    107119  TestList->insert(TestSurfaceMolecule);
    … …  
    133145void AnalysisCorrelationToSurfaceUnitTest::SurfaceTest()
    134146{
    135   CPPUNIT_ASSERT_EQUAL( 4, TestSurfaceMolecule->AtomCount );
     147  CPPUNIT_ASSERT_EQUAL( 4, TestSurfaceMolecule->getAtomCount() );
    136148  CPPUNIT_ASSERT_EQUAL( (size_t)2, TestList->ListOfMolecules.size() );
    137149  CPPUNIT_ASSERT_EQUAL( (size_t)4, Surface->PointsOnBoundary.size() );
    … …  
    143155{
    144156  // do the pair correlation
    145   surfacemap = CorrelationToSurface( TestList, hydrogen, Surface, LC );
     157  elements.push_back(hydrogen);
     158  surfacemap = CorrelationToSurface( TestList, elements, Surface, LC );
    146159//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
    147160  CPPUNIT_ASSERT( surfacemap != NULL );
    … …  
    152165{
    153166  BinPairMap::iterator tester;
    154   surfacemap = CorrelationToSurface( TestList, hydrogen, Surface, LC );
     167  elements.push_back(hydrogen);
     168  surfacemap = CorrelationToSurface( TestList, elements, Surface, LC );
    155169  // put pair correlation into bins and check with no range
    156170//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
    … …  
    167181{
    168182  BinPairMap::iterator tester;
    169   surfacemap = CorrelationToSurface( TestList, hydrogen, Surface, LC );
     183  elements.push_back(hydrogen);
     184  surfacemap = CorrelationToSurface( TestList, elements, Surface, LC );
    170185//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
    171186  // ... and check with [0., 2.] range
    … …  
    185200{
    186201  BinPairMap::iterator tester;
    187   surfacemap = CorrelationToSurface( TestList, carbon, Surface, LC );
     202  elements.push_back(carbon);
     203  surfacemap = CorrelationToSurface( TestList, elements, Surface, LC );
    188204//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
    189205  // put pair correlation into bins and check with no range
    … …  
    204220{
    205221  BinPairMap::iterator tester;
    206   surfacemap = CorrelationToSurface( TestList, carbon, Surface, LC );
     222  elements.push_back(carbon);
     223  surfacemap = CorrelationToSurface( TestList, elements, Surface, LC );
    207224//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
    208225  // ... and check with [0., 2.] range
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