source: src/unittests/AnalysisCorrelationToPointUnitTest.cpp@ f8e486

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Last change on this file since f8e486 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 * AnalysisCorrelationToPointUnitTest.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 "AnalysisCorrelationToPointUnitTest.hpp"
18
19#include "atom.hpp"
20#include "element.hpp"
21#include "molecule.hpp"
22#include "linkedcell.hpp"
23#include "periodentafel.hpp"
24#include "World.hpp"
25
26#ifdef HAVE_TESTRUNNER
27#include "UnitTestMain.hpp"
28#endif /*HAVE_TESTRUNNER*/
29
30/********************************************** Test classes **************************************/
31
32// Registers the fixture into the 'registry'
33CPPUNIT_TEST_SUITE_REGISTRATION( AnalysisCorrelationToPointUnitTest );
34
35void AnalysisCorrelationToPointUnitTest::setUp()
36{
37 atom *Walker = NULL;
38
39 // init private all pointers to zero
40 TestList = NULL;
41 TestMolecule = NULL;
42 pointmap = NULL;
43 binmap = NULL;
44 point = NULL;
45
46 // construct molecule (tetraeder of hydrogens)
47 hydrogen = World::getInstance().getPeriode()->FindElement(1);
48 CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");
49 TestMolecule = World::getInstance().createMolecule();
50 Walker = World::getInstance().createAtom();
51 Walker->type = hydrogen;
52 *Walker->node = Vector(1., 0., 1. );
53 TestMolecule->AddAtom(Walker);
54 Walker = World::getInstance().createAtom();
55 Walker->type = hydrogen;
56 *Walker->node = Vector(0., 1., 1. );
57 TestMolecule->AddAtom(Walker);
58 Walker = World::getInstance().createAtom();
59 Walker->type = hydrogen;
60 *Walker->node = Vector(1., 1., 0. );
61 TestMolecule->AddAtom(Walker);
62 Walker = World::getInstance().createAtom();
63 Walker->type = hydrogen;
64 *Walker->node = Vector(0., 0., 0. );
65 TestMolecule->AddAtom(Walker);
66
67 // check that TestMolecule was correctly constructed
68 CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
69
70 TestList = World::getInstance().getMolecules();
71 TestList->insert(TestMolecule);
72 TestMolecule->ActiveFlag = true;
73
74 // init point
75 point = new Vector(1.,1.,1.);
76
77 // init maps
78 pointmap = CorrelationToPoint( (MoleculeListClass * const)TestList, (const element * const)hydrogen, (const Vector *)point );
79 binmap = NULL;
80
81};
82
83
84void AnalysisCorrelationToPointUnitTest::tearDown()
85{
86 if (pointmap != NULL)
87 delete(pointmap);
88 if (binmap != NULL)
89 delete(binmap);
90
91 delete(point);
92 World::purgeInstance();
93 logger::purgeInstance();
94};
95
96void AnalysisCorrelationToPointUnitTest::CorrelationToPointTest()
97{
98 // do the pair correlation
99 CPPUNIT_ASSERT( pointmap != NULL );
100 CPPUNIT_ASSERT_EQUAL( (size_t)4, pointmap->size() );
101
102};
103
104void AnalysisCorrelationToPointUnitTest::CorrelationToPointBinNoRangeTest()
105{
106 BinPairMap::iterator tester;
107 // put pair correlation into bins and check with no range
108 binmap = BinData( pointmap, 0.5, 0., 0. );
109 OutputCorrelation ( (ofstream *)&cout, binmap );
110 CPPUNIT_ASSERT_EQUAL( (size_t)3, binmap->size() );
111 tester = binmap->begin();
112 CPPUNIT_ASSERT_EQUAL( 1., tester->first );
113 CPPUNIT_ASSERT_EQUAL( 3, tester->second );
114
115};
116
117void AnalysisCorrelationToPointUnitTest::CorrelationToPointBinRangeTest()
118{
119 BinPairMap::iterator tester;
120 // ... and check with [0., 2.] range
121 binmap = BinData( pointmap, 0.5, 0., 2. );
122 OutputCorrelation ( (ofstream *)&cout, binmap );
123 CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() );
124 tester = binmap->begin();
125 CPPUNIT_ASSERT_EQUAL( 0., tester->first );
126 tester = binmap->find(1.);
127 CPPUNIT_ASSERT_EQUAL( 1., tester->first );
128 CPPUNIT_ASSERT_EQUAL( 3, tester->second );
129
130};
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