Ignore:
File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

    rc78d44 r920c70  
    2525#include "tesselation.hpp"
    2626#include "World.hpp"
    27 #include "Helpers/Assert.hpp"
    2827
    2928#include "Helpers/Assert.hpp"
    … …  
    4039void AnalysisCorrelationToSurfaceUnitTest::setUp()
    4140{
    42   ASSERT_DO(Assert::Throw);
     41  //ASSERT_DO(Assert::Throw);
    4342
    4443  atom *Walker = NULL;
    … …  
    5251  LC = NULL;
    5352
    54   // prepare element list
     53  // construct molecule (tetraeder of hydrogens) base
    5554  hydrogen = World::getInstance().getPeriode()->FindElement(1);
    56   CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");
    57   elements.clear();
    58 
    59   // construct molecule (tetraeder of hydrogens) base
    6055  TestSurfaceMolecule = World::getInstance().createMolecule();
    61 
    6256  Walker = World::getInstance().createAtom();
    6357  Walker->type = hydrogen;
    6458  *Walker->node = Vector(1., 0., 1. );
    65   TestSurfaceMolecule->AddAtom(Walker);
    66 
     59
     60  TestSurfaceMolecule->AddAtom(Walker);
    6761  Walker = World::getInstance().createAtom();
    6862  Walker->type = hydrogen;
    6963  *Walker->node = Vector(0., 1., 1. );
    7064  TestSurfaceMolecule->AddAtom(Walker);
    71 
    7265  Walker = World::getInstance().createAtom();
    7366  Walker->type = hydrogen;
    7467  *Walker->node = Vector(1., 1., 0. );
    7568  TestSurfaceMolecule->AddAtom(Walker);
    76 
    7769  Walker = World::getInstance().createAtom();
    7870  Walker->type = hydrogen;
    … …  
    8173
    8274  // check that TestMolecule was correctly constructed
    83   CPPUNIT_ASSERT_EQUAL( TestSurfaceMolecule->getAtomCount(), 4 );
     75  CPPUNIT_ASSERT_EQUAL( TestSurfaceMolecule->AtomCount, 4 );
    8476
    8577  TestList = World::getInstance().getMolecules();
    … …  
    9991  *Walker->node = Vector(4., 0., 4. );
    10092  TestSurfaceMolecule->AddAtom(Walker);
    101 
    10293  Walker = World::getInstance().createAtom();
    10394  Walker->type = carbon;
    10495  *Walker->node = Vector(0., 4., 4. );
    10596  TestSurfaceMolecule->AddAtom(Walker);
    106 
    10797  Walker = World::getInstance().createAtom();
    10898  Walker->type = carbon;
    10999  *Walker->node = Vector(4., 4., 0. );
    110100  TestSurfaceMolecule->AddAtom(Walker);
    111 
    112101  // add inner atoms
    113102  Walker = World::getInstance().createAtom();
    … …  
    115104  *Walker->node = Vector(0.5, 0.5, 0.5 );
    116105  TestSurfaceMolecule->AddAtom(Walker);
    117 
    118106  TestSurfaceMolecule->ActiveFlag = true;
    119107  TestList->insert(TestSurfaceMolecule);
    … …  
    145133void AnalysisCorrelationToSurfaceUnitTest::SurfaceTest()
    146134{
    147   CPPUNIT_ASSERT_EQUAL( 4, TestSurfaceMolecule->getAtomCount() );
     135  CPPUNIT_ASSERT_EQUAL( 4, TestSurfaceMolecule->AtomCount );
    148136  CPPUNIT_ASSERT_EQUAL( (size_t)2, TestList->ListOfMolecules.size() );
    149137  CPPUNIT_ASSERT_EQUAL( (size_t)4, Surface->PointsOnBoundary.size() );
    … …  
    155143{
    156144  // do the pair correlation
    157   elements.push_back(hydrogen);
    158   surfacemap = CorrelationToSurface( TestList, elements, Surface, LC );
     145  surfacemap = CorrelationToSurface( TestList, hydrogen, Surface, LC );
    159146//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
    160147  CPPUNIT_ASSERT( surfacemap != NULL );
    … …  
    165152{
    166153  BinPairMap::iterator tester;
    167   elements.push_back(hydrogen);
    168   surfacemap = CorrelationToSurface( TestList, elements, Surface, LC );
     154  surfacemap = CorrelationToSurface( TestList, hydrogen, Surface, LC );
    169155  // put pair correlation into bins and check with no range
    170156//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
    … …  
    181167{
    182168  BinPairMap::iterator tester;
    183   elements.push_back(hydrogen);
    184   surfacemap = CorrelationToSurface( TestList, elements, Surface, LC );
     169  surfacemap = CorrelationToSurface( TestList, hydrogen, Surface, LC );
    185170//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
    186171  // ... and check with [0., 2.] range
    … …  
    200185{
    201186  BinPairMap::iterator tester;
    202   elements.push_back(carbon);
    203   surfacemap = CorrelationToSurface( TestList, elements, Surface, LC );
     187  surfacemap = CorrelationToSurface( TestList, carbon, Surface, LC );
    204188//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
    205189  // put pair correlation into bins and check with no range
    … …  
    220204{
    221205  BinPairMap::iterator tester;
    222   elements.push_back(carbon);
    223   surfacemap = CorrelationToSurface( TestList, elements, Surface, LC );
     206  surfacemap = CorrelationToSurface( TestList, carbon, Surface, LC );
    224207//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
    225208  // ... and check with [0., 2.] range
Note: See TracChangeset for help on using the changeset viewer.