source: src/Analysis/unittests/AnalysisPairCorrelationUnitTest.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: 4.1 KB
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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 * AnalysisPairCorrelationUnitTest.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#include "Descriptors/MoleculeDescriptor.hpp"
30
31#include "World.hpp"
32#include "atom.hpp"
33#include "Element/element.hpp"
34#include "Element/periodentafel.hpp"
35#include "molecule.hpp"
36#include "MoleculeListClass.hpp"
37#include "linkedcell.hpp"
38#include "Tesselation/boundary.hpp"
39#include "Tesselation/tesselation.hpp"
40#include "World.hpp"
41
42#include "AnalysisPairCorrelationUnitTest.hpp"
43
44#ifdef HAVE_TESTRUNNER
45#include "UnitTestMain.hpp"
46#endif /*HAVE_TESTRUNNER*/
47
48/********************************************** Test classes **************************************/
49
50// Registers the fixture into the 'registry'
51CPPUNIT_TEST_SUITE_REGISTRATION( AnalysisPairCorrelationUnitTest );
52
53
54void AnalysisPairCorrelationUnitTest::setUp()
55{
56 atom *Walker = NULL;
57
58 // init private all pointers to zero
59 TestMolecule = NULL;
60 correlationmap = NULL;
61 binmap = NULL;
62
63 // construct element list
64 std::vector<const element *> elements;
65 hydrogen = World::getInstance().getPeriode()->FindElement(1);
66 CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");
67 elements.push_back(hydrogen);
68 elements.push_back(hydrogen);
69
70 // construct molecule (tetraeder of hydrogens)
71 TestMolecule = World::getInstance().createMolecule();
72 Walker = World::getInstance().createAtom();
73 Walker->setType(hydrogen);
74 Walker->setPosition(Vector(1., 0., 1. ));
75 TestMolecule->AddAtom(Walker);
76 Walker = World::getInstance().createAtom();
77 Walker->setType(hydrogen);
78 Walker->setPosition(Vector(0., 1., 1. ));
79 TestMolecule->AddAtom(Walker);
80 Walker = World::getInstance().createAtom();
81 Walker->setType(hydrogen);
82 Walker->setPosition(Vector(1., 1., 0. ));
83 TestMolecule->AddAtom(Walker);
84 Walker = World::getInstance().createAtom();
85 Walker->setType(hydrogen);
86 Walker->setPosition(Vector(0., 0., 0. ));
87 TestMolecule->AddAtom(Walker);
88
89 // check that TestMolecule was correctly constructed
90 CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
91
92 // init maps
93 World::getInstance().selectAllMolecules(AllMolecules());
94 allMolecules = World::getInstance().getSelectedMolecules();
95 CPPUNIT_ASSERT_EQUAL( (size_t) 1, allMolecules.size());
96 correlationmap = PairCorrelation( allMolecules, elements);
97 binmap = NULL;
98
99};
100
101
102void AnalysisPairCorrelationUnitTest::tearDown()
103{
104 if (correlationmap != NULL)
105 delete(correlationmap);
106 if (binmap != NULL)
107 delete(binmap);
108
109 // note that all the atoms are cleaned by TestMolecule
110 World::purgeInstance();
111 logger::purgeInstance();
112 errorLogger::purgeInstance();
113};
114
115void AnalysisPairCorrelationUnitTest::PairCorrelationTest()
116{
117 // do the pair correlation
118 CPPUNIT_ASSERT( correlationmap != NULL );
119 CPPUNIT_ASSERT_EQUAL( (size_t)6, correlationmap->size() );
120};
121
122void AnalysisPairCorrelationUnitTest::PairCorrelationBinNoRangeTest()
123{
124 BinPairMap::iterator tester;
125 // put pair correlation into bins and check with no range
126 binmap = BinData( correlationmap, 0.5, 0., 0. );
127 CPPUNIT_ASSERT_EQUAL( (size_t)1, binmap->size() );
128 //OutputCorrelation ( binmap );
129 tester = binmap->begin();
130 CPPUNIT_ASSERT_EQUAL( sqrt(2.), tester->first );
131 CPPUNIT_ASSERT_EQUAL( 6, tester->second );
132};
133
134void AnalysisPairCorrelationUnitTest::PairCorrelationBinRangeTest()
135{
136 BinPairMap::iterator tester;
137 // ... and check with [0., 2.] range
138 binmap = BinData( correlationmap, 0.5, 0., 2. );
139 CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() );
140 //OutputCorrelation ( binmap );
141 tester = binmap->begin();
142 CPPUNIT_ASSERT_EQUAL( 0., tester->first );
143 tester = binmap->find(1.);
144 CPPUNIT_ASSERT_EQUAL( 1., tester->first );
145 CPPUNIT_ASSERT_EQUAL( 6, tester->second );
146};
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