source: src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.cpp@ 53c7fc

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Last change on this file since 53c7fc was 53c7fc, checked in by Frederik Heber <heber@…>, 13 years ago

Moved linkedcell.[ch]pp and related files to folder src/LinkedCell.

  • adapted all #include's.
  • also sorted includes of modified files.
  • Property mode set to 100644
File size: 4.2 KB
RevLine 
[bcf653]1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
[d103d3]4 * Copyright (C) 2010-2011 University of Bonn. All rights reserved.
[bcf653]5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
[c4d4df]8/*
9 * AnalysisCorrelationToPointUnitTest.cpp
10 *
11 * Created on: Oct 13, 2009
12 * Author: heber
13 */
14
[bf3817]15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
[c4d4df]20using namespace std;
21
22#include <cppunit/CompilerOutputter.h>
23#include <cppunit/extensions/TestFactoryRegistry.h>
24#include <cppunit/ui/text/TestRunner.h>
25
[49e1ae]26#include <cstring>
27
[9b5a2c]28#include "Analysis/analysis_correlation.hpp"
[c4d4df]29#include "atom.hpp"
[53c7fc]30#include "Descriptors/MoleculeDescriptor.hpp"
[3bdb6d]31#include "Element/element.hpp"
[53c7fc]32#include "Element/periodentafel.hpp"
33#include "LinkedCell/linkedcell.hpp"
[c4d4df]34#include "molecule.hpp"
[42127c]35#include "MoleculeListClass.hpp"
[e6fdbe]36#include "World.hpp"
[c4d4df]37
[f844ef]38#include "AnalysisCorrelationToPointUnitTest.hpp"
39
[9b6b2f]40#ifdef HAVE_TESTRUNNER
41#include "UnitTestMain.hpp"
42#endif /*HAVE_TESTRUNNER*/
[c4d4df]43
44/********************************************** Test classes **************************************/
45
46// Registers the fixture into the 'registry'
47CPPUNIT_TEST_SUITE_REGISTRATION( AnalysisCorrelationToPointUnitTest );
48
49void AnalysisCorrelationToPointUnitTest::setUp()
50{
51 atom *Walker = NULL;
52
53 // init private all pointers to zero
54 TestMolecule = NULL;
55 pointmap = NULL;
56 binmap = NULL;
57 point = NULL;
58
[c78d44]59 // construct element list
[e5c0a1]60 std::vector<const element *> elements;
[4eb4fe]61 hydrogen = World::getInstance().getPeriode()->FindElement(1);
62 CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");
[c78d44]63 elements.push_back(hydrogen);
64 // construct molecule (tetraeder of hydrogens)
[23b547]65 TestMolecule = World::getInstance().createMolecule();
66 Walker = World::getInstance().createAtom();
[d74077]67 Walker->setType(hydrogen);
68 Walker->setPosition(Vector(1., 0., 1. ));
[c4d4df]69 TestMolecule->AddAtom(Walker);
[23b547]70 Walker = World::getInstance().createAtom();
[d74077]71 Walker->setType(hydrogen);
72 Walker->setPosition(Vector(0., 1., 1. ));
[c4d4df]73 TestMolecule->AddAtom(Walker);
[23b547]74 Walker = World::getInstance().createAtom();
[d74077]75 Walker->setType(hydrogen);
76 Walker->setPosition(Vector(1., 1., 0. ));
[c4d4df]77 TestMolecule->AddAtom(Walker);
[23b547]78 Walker = World::getInstance().createAtom();
[d74077]79 Walker->setType(hydrogen);
80 Walker->setPosition(Vector(0., 0., 0. ));
[c4d4df]81 TestMolecule->AddAtom(Walker);
82
83 // check that TestMolecule was correctly constructed
[ea7176]84 CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
[c4d4df]85
[5f612ee]86 TestMolecule->ActiveFlag = true;
[a5551b]87
[c4d4df]88 // init point
89 point = new Vector(1.,1.,1.);
90
91 // init maps
[e65de8]92 World::getInstance().selectAllMolecules(AllMolecules());
93 allMolecules = World::getInstance().getSelectedMolecules();
94 CPPUNIT_ASSERT_EQUAL( (size_t) 1, allMolecules.size());
95 pointmap = CorrelationToPoint( allMolecules, elements, (const Vector *)point );
[c4d4df]96 binmap = NULL;
97
98};
99
100
101void AnalysisCorrelationToPointUnitTest::tearDown()
102{
103 if (pointmap != NULL)
104 delete(pointmap);
105 if (binmap != NULL)
106 delete(binmap);
107
108 delete(point);
[23b547]109 World::purgeInstance();
[e6fdbe]110 logger::purgeInstance();
[c4d4df]111};
112
113void AnalysisCorrelationToPointUnitTest::CorrelationToPointTest()
114{
115 // do the pair correlation
116 CPPUNIT_ASSERT( pointmap != NULL );
117 CPPUNIT_ASSERT_EQUAL( (size_t)4, pointmap->size() );
118
119};
120
121void AnalysisCorrelationToPointUnitTest::CorrelationToPointBinNoRangeTest()
122{
123 BinPairMap::iterator tester;
124 // put pair correlation into bins and check with no range
[e138de]125 binmap = BinData( pointmap, 0.5, 0., 0. );
[92e5cb]126 OutputCorrelationMap<BinPairMap> ( (ofstream *)&cout, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
[3d9df5]127 CPPUNIT_ASSERT_EQUAL( (size_t)3, binmap->size() );
[c4d4df]128 tester = binmap->begin();
129 CPPUNIT_ASSERT_EQUAL( 1., tester->first );
130 CPPUNIT_ASSERT_EQUAL( 3, tester->second );
131
132};
133
134void AnalysisCorrelationToPointUnitTest::CorrelationToPointBinRangeTest()
135{
136 BinPairMap::iterator tester;
137 // ... and check with [0., 2.] range
[e138de]138 binmap = BinData( pointmap, 0.5, 0., 2. );
[92e5cb]139 OutputCorrelationMap<BinPairMap> ( (ofstream *)&cout, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
[c4d4df]140 CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() );
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( 3, tester->second );
146
147};
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