source: src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.cpp@ 42127c

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Last change on this file since 42127c was 42127c, checked in by Frederik Heber <heber@…>, 13 years ago

Extracted definition of MoleculeListClass and put into own header module.

  • Property mode set to 100644
File size: 4.2 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * AnalysisCorrelationToPointUnitTest.cpp
10 *
11 * Created on: Oct 13, 2009
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20using namespace std;
21
22#include <cppunit/CompilerOutputter.h>
23#include <cppunit/extensions/TestFactoryRegistry.h>
24#include <cppunit/ui/text/TestRunner.h>
25
26#include <cstring>
27
28#include "Analysis/analysis_correlation.hpp"
29
30#include "Descriptors/MoleculeDescriptor.hpp"
31
32#include "atom.hpp"
33#include "Element/element.hpp"
34#include "molecule.hpp"
35#include "MoleculeListClass.hpp"
36#include "linkedcell.hpp"
37#include "Element/periodentafel.hpp"
38#include "World.hpp"
39
40#include "AnalysisCorrelationToPointUnitTest.hpp"
41
42#ifdef HAVE_TESTRUNNER
43#include "UnitTestMain.hpp"
44#endif /*HAVE_TESTRUNNER*/
45
46/********************************************** Test classes **************************************/
47
48// Registers the fixture into the 'registry'
49CPPUNIT_TEST_SUITE_REGISTRATION( AnalysisCorrelationToPointUnitTest );
50
51void AnalysisCorrelationToPointUnitTest::setUp()
52{
53 atom *Walker = NULL;
54
55 // init private all pointers to zero
56 TestMolecule = NULL;
57 pointmap = NULL;
58 binmap = NULL;
59 point = NULL;
60
61 // construct element list
62 std::vector<const element *> elements;
63 hydrogen = World::getInstance().getPeriode()->FindElement(1);
64 CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");
65 elements.push_back(hydrogen);
66 // construct molecule (tetraeder of hydrogens)
67 TestMolecule = World::getInstance().createMolecule();
68 Walker = World::getInstance().createAtom();
69 Walker->setType(hydrogen);
70 Walker->setPosition(Vector(1., 0., 1. ));
71 TestMolecule->AddAtom(Walker);
72 Walker = World::getInstance().createAtom();
73 Walker->setType(hydrogen);
74 Walker->setPosition(Vector(0., 1., 1. ));
75 TestMolecule->AddAtom(Walker);
76 Walker = World::getInstance().createAtom();
77 Walker->setType(hydrogen);
78 Walker->setPosition(Vector(1., 1., 0. ));
79 TestMolecule->AddAtom(Walker);
80 Walker = World::getInstance().createAtom();
81 Walker->setType(hydrogen);
82 Walker->setPosition(Vector(0., 0., 0. ));
83 TestMolecule->AddAtom(Walker);
84
85 // check that TestMolecule was correctly constructed
86 CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
87
88 TestMolecule->ActiveFlag = true;
89
90 // init point
91 point = new Vector(1.,1.,1.);
92
93 // init maps
94 World::getInstance().selectAllMolecules(AllMolecules());
95 allMolecules = World::getInstance().getSelectedMolecules();
96 CPPUNIT_ASSERT_EQUAL( (size_t) 1, allMolecules.size());
97 pointmap = CorrelationToPoint( allMolecules, elements, (const Vector *)point );
98 binmap = NULL;
99
100};
101
102
103void AnalysisCorrelationToPointUnitTest::tearDown()
104{
105 if (pointmap != NULL)
106 delete(pointmap);
107 if (binmap != NULL)
108 delete(binmap);
109
110 delete(point);
111 World::purgeInstance();
112 logger::purgeInstance();
113};
114
115void AnalysisCorrelationToPointUnitTest::CorrelationToPointTest()
116{
117 // do the pair correlation
118 CPPUNIT_ASSERT( pointmap != NULL );
119 CPPUNIT_ASSERT_EQUAL( (size_t)4, pointmap->size() );
120
121};
122
123void AnalysisCorrelationToPointUnitTest::CorrelationToPointBinNoRangeTest()
124{
125 BinPairMap::iterator tester;
126 // put pair correlation into bins and check with no range
127 binmap = BinData( pointmap, 0.5, 0., 0. );
128 OutputCorrelationMap<BinPairMap> ( (ofstream *)&cout, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
129 CPPUNIT_ASSERT_EQUAL( (size_t)3, binmap->size() );
130 tester = binmap->begin();
131 CPPUNIT_ASSERT_EQUAL( 1., tester->first );
132 CPPUNIT_ASSERT_EQUAL( 3, tester->second );
133
134};
135
136void AnalysisCorrelationToPointUnitTest::CorrelationToPointBinRangeTest()
137{
138 BinPairMap::iterator tester;
139 // ... and check with [0., 2.] range
140 binmap = BinData( pointmap, 0.5, 0., 2. );
141 OutputCorrelationMap<BinPairMap> ( (ofstream *)&cout, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
142 CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() );
143 tester = binmap->begin();
144 CPPUNIT_ASSERT_EQUAL( 0., tester->first );
145 tester = binmap->find(1.);
146 CPPUNIT_ASSERT_EQUAL( 1., tester->first );
147 CPPUNIT_ASSERT_EQUAL( 3, tester->second );
148
149};
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