source: src/unittests/AnalysisPairCorrelationUnitTest.cpp@ 4eb4fe

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Last change on this file since 4eb4fe was 4eb4fe, checked in by Frederik Heber <heber@…>, 15 years ago

"-e <db path>" not necessary anymore.

Removed necessity of specifying path to databases (this was one check of molecuilder/test/testsuite.at which cannot be fulfilled anymore with boost::program_options)
For this to work a great number of small changes have been necessary:

class periodentafel:

  • all .db files merged into const char * arrays in elements_db.cpp
  • periodentafel rewritten:
  • FindElement(), AskElement() and EnterElement return element * const instead of const element * (i.e. the contents of the pointer is const (the element) not the pointer itself which is very vexatious (i.e. FindElement() yields const element * which can subsequently not be used for RemoveElement(), ...)
  • parsedElems is not needed anymore. Instead we operate on map elements directly
  • new unittest periodentafelTest which is made friend of periodentafel to be able to access private loading functions directly

A number of unit tests had to be changed (all that create elements during setUp() which is now unnecessary)

Some of the analysis_bonds function's signatures were changed in the process:

Finally, the respective tests are removed from molecuilder/tests/testsuite.at.
  • 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->AtomCount, 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 MemoryUsageObserver::purgeInstance();
93 logger::purgeInstance();
94 errorLogger::purgeInstance();
95};
96
97void AnalysisPairCorrelationUnitTest::PairCorrelationTest()
98{
99 // do the pair correlation
100 CPPUNIT_ASSERT( correlationmap != NULL );
101 CPPUNIT_ASSERT_EQUAL( (size_t)6, correlationmap->size() );
102};
103
104void AnalysisPairCorrelationUnitTest::PairCorrelationBinNoRangeTest()
105{
106 BinPairMap::iterator tester;
107 // put pair correlation into bins and check with no range
108 binmap = BinData( correlationmap, 0.5, 0., 0. );
109 CPPUNIT_ASSERT_EQUAL( (size_t)1, binmap->size() );
110 //OutputCorrelation ( binmap );
111 tester = binmap->begin();
112 CPPUNIT_ASSERT_EQUAL( sqrt(2.), tester->first );
113 CPPUNIT_ASSERT_EQUAL( 6, tester->second );
114};
115
116void AnalysisPairCorrelationUnitTest::PairCorrelationBinRangeTest()
117{
118 BinPairMap::iterator tester;
119 // ... and check with [0., 2.] range
120 binmap = BinData( correlationmap, 0.5, 0., 2. );
121 CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() );
122 //OutputCorrelation ( binmap );
123 tester = binmap->begin();
124 CPPUNIT_ASSERT_EQUAL( 0., tester->first );
125 tester = binmap->find(1.);
126 CPPUNIT_ASSERT_EQUAL( 1., tester->first );
127 CPPUNIT_ASSERT_EQUAL( 6, tester->second );
128};
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