source: molecuilder/src/unittests/AnalysisCorrelationToPointUnitTest.cpp@ 108d38

Last change on this file since 108d38 was 06f141, checked in by Frederik Heber <heber@…>, 16 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: 3.6 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->AtomCount, 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 MemoryUsageObserver::purgeInstance();
94 logger::purgeInstance();
95};
96
97void AnalysisCorrelationToPointUnitTest::CorrelationToPointTest()
98{
99 // do the pair correlation
100 CPPUNIT_ASSERT( pointmap != NULL );
101 CPPUNIT_ASSERT_EQUAL( (size_t)4, pointmap->size() );
102
103};
104
105void AnalysisCorrelationToPointUnitTest::CorrelationToPointBinNoRangeTest()
106{
107 BinPairMap::iterator tester;
108 // put pair correlation into bins and check with no range
109 binmap = BinData( pointmap, 0.5, 0., 0. );
110 OutputCorrelation ( (ofstream *)&cout, binmap );
111 CPPUNIT_ASSERT_EQUAL( (size_t)3, binmap->size() );
112 tester = binmap->begin();
113 CPPUNIT_ASSERT_EQUAL( 1., tester->first );
114 CPPUNIT_ASSERT_EQUAL( 3, tester->second );
115
116};
117
118void AnalysisCorrelationToPointUnitTest::CorrelationToPointBinRangeTest()
119{
120 BinPairMap::iterator tester;
121 // ... and check with [0., 2.] range
122 binmap = BinData( pointmap, 0.5, 0., 2. );
123 OutputCorrelation ( (ofstream *)&cout, binmap );
124 CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() );
125 tester = binmap->begin();
126 CPPUNIT_ASSERT_EQUAL( 0., tester->first );
127 tester = binmap->find(1.);
128 CPPUNIT_ASSERT_EQUAL( 1., tester->first );
129 CPPUNIT_ASSERT_EQUAL( 3, tester->second );
130
131};
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