source: src/unittests/AnalysisCorrelationToPointUnitTest.cpp@ b0b086

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Last change on this file since b0b086 was bf3817, checked in by Frederik Heber <heber@…>, 15 years ago

Added ifdef HAVE_CONFIG and config.h include to each and every cpp file.

  • is now topmost in front of MemDebug.hpp (and any other).
  • Property mode set to 100644
File size: 3.8 KB
Line 
1/*
2 * AnalysisCorrelationToPointUnitTest.cpp
3 *
4 * Created on: Oct 13, 2009
5 * Author: heber
6 */
7
8// include config.h
9#ifdef HAVE_CONFIG_H
10#include <config.h>
11#endif
12
13using namespace std;
14
15#include <cppunit/CompilerOutputter.h>
16#include <cppunit/extensions/TestFactoryRegistry.h>
17#include <cppunit/ui/text/TestRunner.h>
18
19#include <cstring>
20
21#include "analysis_correlation.hpp"
22#include "AnalysisCorrelationToPointUnitTest.hpp"
23
24#include "Descriptors/MoleculeDescriptor.hpp"
25
26#include "atom.hpp"
27#include "element.hpp"
28#include "molecule.hpp"
29#include "linkedcell.hpp"
30#include "periodentafel.hpp"
31#include "World.hpp"
32
33#ifdef HAVE_TESTRUNNER
34#include "UnitTestMain.hpp"
35#endif /*HAVE_TESTRUNNER*/
36
37/********************************************** Test classes **************************************/
38
39// Registers the fixture into the 'registry'
40CPPUNIT_TEST_SUITE_REGISTRATION( AnalysisCorrelationToPointUnitTest );
41
42void AnalysisCorrelationToPointUnitTest::setUp()
43{
44 atom *Walker = NULL;
45
46 // init private all pointers to zero
47 TestMolecule = NULL;
48 pointmap = NULL;
49 binmap = NULL;
50 point = NULL;
51
52 // construct element list
53 std::vector<const element *> elements;
54 hydrogen = World::getInstance().getPeriode()->FindElement(1);
55 CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");
56 elements.push_back(hydrogen);
57 // construct molecule (tetraeder of hydrogens)
58 TestMolecule = World::getInstance().createMolecule();
59 Walker = World::getInstance().createAtom();
60 Walker->setType(hydrogen);
61 Walker->setPosition(Vector(1., 0., 1. ));
62 TestMolecule->AddAtom(Walker);
63 Walker = World::getInstance().createAtom();
64 Walker->setType(hydrogen);
65 Walker->setPosition(Vector(0., 1., 1. ));
66 TestMolecule->AddAtom(Walker);
67 Walker = World::getInstance().createAtom();
68 Walker->setType(hydrogen);
69 Walker->setPosition(Vector(1., 1., 0. ));
70 TestMolecule->AddAtom(Walker);
71 Walker = World::getInstance().createAtom();
72 Walker->setType(hydrogen);
73 Walker->setPosition(Vector(0., 0., 0. ));
74 TestMolecule->AddAtom(Walker);
75
76 // check that TestMolecule was correctly constructed
77 CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
78
79 TestMolecule->ActiveFlag = true;
80
81 // init point
82 point = new Vector(1.,1.,1.);
83
84 // init maps
85 World::getInstance().selectAllMolecules(AllMolecules());
86 allMolecules = World::getInstance().getSelectedMolecules();
87 CPPUNIT_ASSERT_EQUAL( (size_t) 1, allMolecules.size());
88 pointmap = CorrelationToPoint( allMolecules, elements, (const Vector *)point );
89 binmap = NULL;
90
91};
92
93
94void AnalysisCorrelationToPointUnitTest::tearDown()
95{
96 if (pointmap != NULL)
97 delete(pointmap);
98 if (binmap != NULL)
99 delete(binmap);
100
101 delete(point);
102 World::purgeInstance();
103 logger::purgeInstance();
104};
105
106void AnalysisCorrelationToPointUnitTest::CorrelationToPointTest()
107{
108 // do the pair correlation
109 CPPUNIT_ASSERT( pointmap != NULL );
110 CPPUNIT_ASSERT_EQUAL( (size_t)4, pointmap->size() );
111
112};
113
114void AnalysisCorrelationToPointUnitTest::CorrelationToPointBinNoRangeTest()
115{
116 BinPairMap::iterator tester;
117 // put pair correlation into bins and check with no range
118 binmap = BinData( pointmap, 0.5, 0., 0. );
119 OutputCorrelation ( (ofstream *)&cout, binmap );
120 CPPUNIT_ASSERT_EQUAL( (size_t)3, binmap->size() );
121 tester = binmap->begin();
122 CPPUNIT_ASSERT_EQUAL( 1., tester->first );
123 CPPUNIT_ASSERT_EQUAL( 3, tester->second );
124
125};
126
127void AnalysisCorrelationToPointUnitTest::CorrelationToPointBinRangeTest()
128{
129 BinPairMap::iterator tester;
130 // ... and check with [0., 2.] range
131 binmap = BinData( pointmap, 0.5, 0., 2. );
132 OutputCorrelation ( (ofstream *)&cout, binmap );
133 CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() );
134 tester = binmap->begin();
135 CPPUNIT_ASSERT_EQUAL( 0., tester->first );
136 tester = binmap->find(1.);
137 CPPUNIT_ASSERT_EQUAL( 1., tester->first );
138 CPPUNIT_ASSERT_EQUAL( 3, tester->second );
139
140};
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