[bcf653] | 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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[d103d3] | 4 | * Copyright (C) 2010-2011 University of Bonn. All rights reserved.
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[bcf653] | 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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| 6 | */
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| 7 |
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[c4d4df] | 8 | /*
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| 9 | * AnalysisCorrelationToPointUnitTest.cpp
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| 10 | *
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| 11 | * Created on: Oct 13, 2009
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| 12 | * Author: heber
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| 13 | */
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| 14 |
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[bf3817] | 15 | // include config.h
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| 16 | #ifdef HAVE_CONFIG_H
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| 17 | #include <config.h>
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| 18 | #endif
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| 19 |
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[c4d4df] | 20 | using namespace std;
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| 21 |
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| 22 | #include <cppunit/CompilerOutputter.h>
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| 23 | #include <cppunit/extensions/TestFactoryRegistry.h>
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| 24 | #include <cppunit/ui/text/TestRunner.h>
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| 25 |
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[49e1ae] | 26 | #include <cstring>
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| 27 |
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[9b5a2c] | 28 | #include "Analysis/analysis_correlation.hpp"
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[c4d4df] | 29 | #include "atom.hpp"
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[53c7fc] | 30 | #include "Descriptors/MoleculeDescriptor.hpp"
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[3bdb6d] | 31 | #include "Element/element.hpp"
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[53c7fc] | 32 | #include "Element/periodentafel.hpp"
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| 33 | #include "LinkedCell/linkedcell.hpp"
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[c4d4df] | 34 | #include "molecule.hpp"
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[42127c] | 35 | #include "MoleculeListClass.hpp"
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[e6fdbe] | 36 | #include "World.hpp"
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[c4d4df] | 37 |
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[f844ef] | 38 | #include "AnalysisCorrelationToPointUnitTest.hpp"
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| 39 |
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[9b6b2f] | 40 | #ifdef HAVE_TESTRUNNER
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| 41 | #include "UnitTestMain.hpp"
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| 42 | #endif /*HAVE_TESTRUNNER*/
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[c4d4df] | 43 |
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| 44 | /********************************************** Test classes **************************************/
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| 45 |
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| 46 | // Registers the fixture into the 'registry'
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| 47 | CPPUNIT_TEST_SUITE_REGISTRATION( AnalysisCorrelationToPointUnitTest );
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| 48 |
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| 49 | void AnalysisCorrelationToPointUnitTest::setUp()
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| 50 | {
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| 51 | atom *Walker = NULL;
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| 52 |
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| 53 | // init private all pointers to zero
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| 54 | TestMolecule = NULL;
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| 55 | pointmap = NULL;
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| 56 | binmap = NULL;
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| 57 | point = NULL;
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| 58 |
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[c78d44] | 59 | // construct element list
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[e5c0a1] | 60 | std::vector<const element *> elements;
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[4eb4fe] | 61 | hydrogen = World::getInstance().getPeriode()->FindElement(1);
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| 62 | CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");
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[c78d44] | 63 | elements.push_back(hydrogen);
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| 64 | // construct molecule (tetraeder of hydrogens)
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[23b547] | 65 | TestMolecule = World::getInstance().createMolecule();
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| 66 | Walker = World::getInstance().createAtom();
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[d74077] | 67 | Walker->setType(hydrogen);
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| 68 | Walker->setPosition(Vector(1., 0., 1. ));
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[c4d4df] | 69 | TestMolecule->AddAtom(Walker);
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[23b547] | 70 | Walker = World::getInstance().createAtom();
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[d74077] | 71 | Walker->setType(hydrogen);
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| 72 | Walker->setPosition(Vector(0., 1., 1. ));
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[c4d4df] | 73 | TestMolecule->AddAtom(Walker);
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[23b547] | 74 | Walker = World::getInstance().createAtom();
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[d74077] | 75 | Walker->setType(hydrogen);
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| 76 | Walker->setPosition(Vector(1., 1., 0. ));
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[c4d4df] | 77 | TestMolecule->AddAtom(Walker);
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[23b547] | 78 | Walker = World::getInstance().createAtom();
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[d74077] | 79 | Walker->setType(hydrogen);
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| 80 | Walker->setPosition(Vector(0., 0., 0. ));
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[c4d4df] | 81 | TestMolecule->AddAtom(Walker);
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| 82 |
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| 83 | // check that TestMolecule was correctly constructed
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[ea7176] | 84 | CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
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[c4d4df] | 85 |
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[5f612ee] | 86 | TestMolecule->ActiveFlag = true;
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[a5551b] | 87 |
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[c4d4df] | 88 | // init point
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| 89 | point = new Vector(1.,1.,1.);
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| 90 |
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| 91 | // init maps
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[e65de8] | 92 | World::getInstance().selectAllMolecules(AllMolecules());
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| 93 | allMolecules = World::getInstance().getSelectedMolecules();
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| 94 | CPPUNIT_ASSERT_EQUAL( (size_t) 1, allMolecules.size());
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| 95 | pointmap = CorrelationToPoint( allMolecules, elements, (const Vector *)point );
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[c4d4df] | 96 | binmap = NULL;
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| 97 |
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| 98 | };
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| 99 |
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| 100 |
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| 101 | void AnalysisCorrelationToPointUnitTest::tearDown()
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| 102 | {
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| 103 | if (pointmap != NULL)
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| 104 | delete(pointmap);
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| 105 | if (binmap != NULL)
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| 106 | delete(binmap);
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| 107 |
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| 108 | delete(point);
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[23b547] | 109 | World::purgeInstance();
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[e6fdbe] | 110 | logger::purgeInstance();
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[c4d4df] | 111 | };
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| 112 |
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| 113 | void AnalysisCorrelationToPointUnitTest::CorrelationToPointTest()
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| 114 | {
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| 115 | // do the pair correlation
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| 116 | CPPUNIT_ASSERT( pointmap != NULL );
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| 117 | CPPUNIT_ASSERT_EQUAL( (size_t)4, pointmap->size() );
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| 118 |
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| 119 | };
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| 120 |
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| 121 | void AnalysisCorrelationToPointUnitTest::CorrelationToPointBinNoRangeTest()
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| 122 | {
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| 123 | BinPairMap::iterator tester;
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| 124 | // put pair correlation into bins and check with no range
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[e138de] | 125 | binmap = BinData( pointmap, 0.5, 0., 0. );
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[92e5cb] | 126 | OutputCorrelationMap<BinPairMap> ( (ofstream *)&cout, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
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[3d9df5] | 127 | CPPUNIT_ASSERT_EQUAL( (size_t)3, binmap->size() );
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[c4d4df] | 128 | tester = binmap->begin();
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| 129 | CPPUNIT_ASSERT_EQUAL( 1., tester->first );
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| 130 | CPPUNIT_ASSERT_EQUAL( 3, tester->second );
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| 131 |
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| 132 | };
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| 133 |
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| 134 | void AnalysisCorrelationToPointUnitTest::CorrelationToPointBinRangeTest()
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| 135 | {
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| 136 | BinPairMap::iterator tester;
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| 137 | // ... and check with [0., 2.] range
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[e138de] | 138 | binmap = BinData( pointmap, 0.5, 0., 2. );
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[92e5cb] | 139 | OutputCorrelationMap<BinPairMap> ( (ofstream *)&cout, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
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[c4d4df] | 140 | CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() );
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| 141 | tester = binmap->begin();
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| 142 | CPPUNIT_ASSERT_EQUAL( 0., tester->first );
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| 143 | tester = binmap->find(1.);
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| 144 | CPPUNIT_ASSERT_EQUAL( 1., tester->first );
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| 145 | CPPUNIT_ASSERT_EQUAL( 3, tester->second );
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| 146 |
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| 147 | };
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