source: src/unittests/AnalysisPairCorrelationUnitTest.cpp@ 8540f0

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Last change on this file since 8540f0 was 1024cb, checked in by Frederik Heber <heber@…>, 15 years ago

Merge commit 'jupiter/MoleculeStartEndSwitch' into CommandLineActionMapping

Conflicts:

molecuilder/src/Makefile.am
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/helpers.hpp
molecuilder/src/molecule.cpp
molecuilder/src/molecule_dynamics.cpp
molecuilder/src/molecule_fragmentation.cpp
molecuilder/src/molecule_geometry.cpp
molecuilder/src/molecule_graph.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/unittests/AnalysisCorrelationToPointUnitTest.cpp
molecuilder/src/unittests/listofbondsunittest.cpp

Integration of MoleculeStartEndSwitch had the following consequences:

  • no more AtomCount -> getAtomCount()
  • no more start/end -> begin(), end() and iterator
  • no more decent ordering in atomic ids (hence, Simple_configuration/8 and Domain/5, Domain/6 now check by comparing sorted xyz, not confs)

There is still a huge problem with bonds. One test runs into an endless loop.

Signed-off-by: Frederik Heber <heber@…>
  • Property mode set to 100644
File size: 3.5 KB
Line 
1/*
2 * AnalysisPairCorrelationUnitTest.cpp
3 *
4 * Created on: Oct 13, 2009
5 * Author: heber
6 */
7
8using namespace std;
9
10#include <cppunit/CompilerOutputter.h>
11#include <cppunit/extensions/TestFactoryRegistry.h>
12#include <cppunit/ui/text/TestRunner.h>
13
14#include <cstring>
15
16#include "analysis_correlation.hpp"
17#include "AnalysisPairCorrelationUnitTest.hpp"
18
19#include "World.hpp"
20#include "atom.hpp"
21#include "boundary.hpp"
22#include "element.hpp"
23#include "molecule.hpp"
24#include "linkedcell.hpp"
25#include "periodentafel.hpp"
26#include "tesselation.hpp"
27#include "World.hpp"
28
29#ifdef HAVE_TESTRUNNER
30#include "UnitTestMain.hpp"
31#endif /*HAVE_TESTRUNNER*/
32
33/********************************************** Test classes **************************************/
34
35// Registers the fixture into the 'registry'
36CPPUNIT_TEST_SUITE_REGISTRATION( AnalysisPairCorrelationUnitTest );
37
38
39void AnalysisPairCorrelationUnitTest::setUp()
40{
41 atom *Walker = NULL;
42
43 // init private all pointers to zero
44 TestList = NULL;
45 TestMolecule = NULL;
46 correlationmap = NULL;
47 binmap = NULL;
48
49 // construct molecule (tetraeder of hydrogens)
50 hydrogen = World::getInstance().getPeriode()->FindElement(1);
51 TestMolecule = World::getInstance().createMolecule();
52 Walker = World::getInstance().createAtom();
53 Walker->type = hydrogen;
54 *Walker->node = Vector(1., 0., 1. );
55 TestMolecule->AddAtom(Walker);
56 Walker = World::getInstance().createAtom();
57 Walker->type = hydrogen;
58 *Walker->node = Vector(0., 1., 1. );
59 TestMolecule->AddAtom(Walker);
60 Walker = World::getInstance().createAtom();
61 Walker->type = hydrogen;
62 *Walker->node = Vector(1., 1., 0. );
63 TestMolecule->AddAtom(Walker);
64 Walker = World::getInstance().createAtom();
65 Walker->type = hydrogen;
66 *Walker->node = Vector(0., 0., 0. );
67 TestMolecule->AddAtom(Walker);
68
69 // check that TestMolecule was correctly constructed
70 CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
71
72 TestList = World::getInstance().getMolecules();
73 TestMolecule->ActiveFlag = true;
74 TestList->insert(TestMolecule);
75
76 // init maps
77 correlationmap = PairCorrelation( TestList, hydrogen, hydrogen );
78 binmap = NULL;
79
80};
81
82
83void AnalysisPairCorrelationUnitTest::tearDown()
84{
85 if (correlationmap != NULL)
86 delete(correlationmap);
87 if (binmap != NULL)
88 delete(binmap);
89
90 // note that all the atoms are cleaned by TestMolecule
91 World::purgeInstance();
92 logger::purgeInstance();
93 errorLogger::purgeInstance();
94};
95
96void AnalysisPairCorrelationUnitTest::PairCorrelationTest()
97{
98 // do the pair correlation
99 CPPUNIT_ASSERT( correlationmap != NULL );
100 CPPUNIT_ASSERT_EQUAL( (size_t)6, correlationmap->size() );
101};
102
103void AnalysisPairCorrelationUnitTest::PairCorrelationBinNoRangeTest()
104{
105 BinPairMap::iterator tester;
106 // put pair correlation into bins and check with no range
107 binmap = BinData( correlationmap, 0.5, 0., 0. );
108 CPPUNIT_ASSERT_EQUAL( (size_t)1, binmap->size() );
109 //OutputCorrelation ( binmap );
110 tester = binmap->begin();
111 CPPUNIT_ASSERT_EQUAL( sqrt(2.), tester->first );
112 CPPUNIT_ASSERT_EQUAL( 6, tester->second );
113};
114
115void AnalysisPairCorrelationUnitTest::PairCorrelationBinRangeTest()
116{
117 BinPairMap::iterator tester;
118 // ... and check with [0., 2.] range
119 binmap = BinData( correlationmap, 0.5, 0., 2. );
120 CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() );
121 //OutputCorrelation ( binmap );
122 tester = binmap->begin();
123 CPPUNIT_ASSERT_EQUAL( 0., tester->first );
124 tester = binmap->find(1.);
125 CPPUNIT_ASSERT_EQUAL( 1., tester->first );
126 CPPUNIT_ASSERT_EQUAL( 6, tester->second );
127};
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