/* * AnalysisPairCorrelationUnitTest.cpp * * Created on: Oct 13, 2009 * Author: heber */ using namespace std; #include #include #include #include #include "analysis_correlation.hpp" #include "AnalysisPairCorrelationUnitTest.hpp" #include "World.hpp" #include "atom.hpp" #include "boundary.hpp" #include "element.hpp" #include "molecule.hpp" #include "linkedcell.hpp" #include "periodentafel.hpp" #include "tesselation.hpp" #include "World.hpp" #ifdef HAVE_TESTRUNNER #include "UnitTestMain.hpp" #endif /*HAVE_TESTRUNNER*/ /********************************************** Test classes **************************************/ // Registers the fixture into the 'registry' CPPUNIT_TEST_SUITE_REGISTRATION( AnalysisPairCorrelationUnitTest ); void AnalysisPairCorrelationUnitTest::setUp() { atom *Walker = NULL; // init private all pointers to zero TestList = NULL; TestMolecule = NULL; correlationmap = NULL; binmap = NULL; // construct element list std::vector elements; hydrogen = World::getInstance().getPeriode()->FindElement(1); CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found"); elements.push_back(hydrogen); elements.push_back(hydrogen); // construct molecule (tetraeder of hydrogens) TestMolecule = World::getInstance().createMolecule(); Walker = World::getInstance().createAtom(); Walker->type = hydrogen; *Walker->node = Vector(1., 0., 1. ); TestMolecule->AddAtom(Walker); Walker = World::getInstance().createAtom(); Walker->type = hydrogen; *Walker->node = Vector(0., 1., 1. ); TestMolecule->AddAtom(Walker); Walker = World::getInstance().createAtom(); Walker->type = hydrogen; *Walker->node = Vector(1., 1., 0. ); TestMolecule->AddAtom(Walker); Walker = World::getInstance().createAtom(); Walker->type = hydrogen; *Walker->node = Vector(0., 0., 0. ); TestMolecule->AddAtom(Walker); // check that TestMolecule was correctly constructed CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 ); TestList = World::getInstance().getMolecules(); TestMolecule->ActiveFlag = true; TestList->insert(TestMolecule); // init maps correlationmap = PairCorrelation( TestList, elements); binmap = NULL; }; void AnalysisPairCorrelationUnitTest::tearDown() { if (correlationmap != NULL) delete(correlationmap); if (binmap != NULL) delete(binmap); // note that all the atoms are cleaned by TestMolecule World::purgeInstance(); logger::purgeInstance(); errorLogger::purgeInstance(); }; void AnalysisPairCorrelationUnitTest::PairCorrelationTest() { // do the pair correlation CPPUNIT_ASSERT( correlationmap != NULL ); CPPUNIT_ASSERT_EQUAL( (size_t)6, correlationmap->size() ); }; void AnalysisPairCorrelationUnitTest::PairCorrelationBinNoRangeTest() { BinPairMap::iterator tester; // put pair correlation into bins and check with no range binmap = BinData( correlationmap, 0.5, 0., 0. ); CPPUNIT_ASSERT_EQUAL( (size_t)1, binmap->size() ); //OutputCorrelation ( binmap ); tester = binmap->begin(); CPPUNIT_ASSERT_EQUAL( sqrt(2.), tester->first ); CPPUNIT_ASSERT_EQUAL( 6, tester->second ); }; void AnalysisPairCorrelationUnitTest::PairCorrelationBinRangeTest() { BinPairMap::iterator tester; // ... and check with [0., 2.] range binmap = BinData( correlationmap, 0.5, 0., 2. ); CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() ); //OutputCorrelation ( binmap ); tester = binmap->begin(); CPPUNIT_ASSERT_EQUAL( 0., tester->first ); tester = binmap->find(1.); CPPUNIT_ASSERT_EQUAL( 1., tester->first ); CPPUNIT_ASSERT_EQUAL( 6, tester->second ); };