source: src/unittests/AtomDescriptorTest.cpp@ 05a97c

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Last change on this file since 05a97c was 57adc7, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Added methods to query Molecules by ID

  • Property mode set to 100644
File size: 4.8 KB
RevLine 
[7a1ce5]1/*
2 * DescriptorUnittest.cpp
3 *
4 * Created on: Feb 9, 2010
5 * Author: crueger
6 */
7
[57adc7]8#include "AtomDescriptorTest.hpp"
[7a1ce5]9
10#include <cppunit/CompilerOutputter.h>
11#include <cppunit/extensions/TestFactoryRegistry.h>
12#include <cppunit/ui/text/TestRunner.h>
13#include <iostream>
14
15#include <Descriptors/AtomDescriptor.hpp>
16#include <Descriptors/AtomIdDescriptor.hpp>
17
18#include "World.hpp"
19#include "atom.hpp"
20
[9b6b2f]21#ifdef HAVE_TESTRUNNER
22#include "UnitTestMain.hpp"
23#endif /*HAVE_TESTRUNNER*/
24
25/********************************************** Test classes **************************************/
[7a1ce5]26// Registers the fixture into the 'registry'
[57adc7]27CPPUNIT_TEST_SUITE_REGISTRATION( AtomDescriptorTest );
[7a1ce5]28
29// set up and tear down
[57adc7]30void AtomDescriptorTest::setUp(){
[7a1ce5]31 World::get();
32 for(int i=0;i<ATOM_COUNT;++i){
[46d958]33 atoms[i]= World::get()->createAtom();
[57adc7]34 atomIds[i]= atoms[i]->getId();
[7a1ce5]35 }
36}
[57adc7]37
38void AtomDescriptorTest::tearDown(){
[7a1ce5]39 World::destroy();
40}
41
42// some helper functions
[57adc7]43static bool hasAllAtoms(std::vector<atom*> atoms,atomId_t ids[ATOM_COUNT], std::set<atomId_t> excluded = std::set<atomId_t>()){
[46d958]44 for(int i=0;i<ATOM_COUNT;++i){
[57adc7]45 atomId_t id = ids[i];
[46d958]46 if(!excluded.count(id)){
[7a1ce5]47 std::vector<atom*>::iterator iter;
48 bool res=false;
49 for(iter=atoms.begin();iter!=atoms.end();++iter){
[46d958]50 res |= (*iter)->getId() == id;
[7a1ce5]51 }
52 if(!res) {
[46d958]53 cout << "Atom " << id << " missing in returned list" << endl;
[7a1ce5]54 return false;
55 }
56 }
57 }
58 return true;
59}
60
[57adc7]61static bool hasNoDuplicateAtoms(std::vector<atom*> atoms){
62 std::set<atomId_t> found;
[7a1ce5]63 std::vector<atom*>::iterator iter;
64 for(iter=atoms.begin();iter!=atoms.end();++iter){
65 int id = (*iter)->getId();
66 if(found.count(id))
67 return false;
68 found.insert(id);
69 }
70 return true;
71}
72
73
[57adc7]74void AtomDescriptorTest::AtomBaseSetsTest(){
[7a1ce5]75 std::vector<atom*> allAtoms = World::get()->getAllAtoms(AllAtoms());
[57adc7]76 CPPUNIT_ASSERT_EQUAL( true , hasAllAtoms(allAtoms,atomIds));
77 CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateAtoms(allAtoms));
[7a1ce5]78
79 std::vector<atom*> noAtoms = World::get()->getAllAtoms(NoAtoms());
80 CPPUNIT_ASSERT_EQUAL( true , noAtoms.empty());
81}
[57adc7]82void AtomDescriptorTest::AtomIdTest(){
[7a1ce5]83 // test Atoms from boundaries and middle of the set
84 atom* testAtom;
[46d958]85 testAtom = World::get()->getAtom(AtomById(atomIds[0]));
86 CPPUNIT_ASSERT(testAtom);
87 CPPUNIT_ASSERT_EQUAL( atomIds[0], testAtom->getId());
88 testAtom = World::get()->getAtom(AtomById(atomIds[ATOM_COUNT/2]));
89 CPPUNIT_ASSERT(testAtom);
90 CPPUNIT_ASSERT_EQUAL( atomIds[ATOM_COUNT/2], testAtom->getId());
91 testAtom = World::get()->getAtom(AtomById(atomIds[ATOM_COUNT-1]));
92 CPPUNIT_ASSERT(testAtom);
93 CPPUNIT_ASSERT_EQUAL( atomIds[ATOM_COUNT-1], testAtom->getId());
94
95 // find some ID that has not been created
[57adc7]96 atomId_t outsideId=0;
[46d958]97 bool res = false;
[57adc7]98 for(outsideId=0;!res;++outsideId) {
[46d958]99 res = true;
100 for(int i = 0; i < ATOM_COUNT; ++i){
101 res &= atomIds[i]!=outsideId;
102 }
103 }
[7a1ce5]104 // test from outside of set
[46d958]105 testAtom = World::get()->getAtom(AtomById(outsideId));
[7a1ce5]106 CPPUNIT_ASSERT(!testAtom);
107}
[57adc7]108void AtomDescriptorTest::AtomCalcTest(){
[7a1ce5]109 // test some elementary set operations
110 {
111 std::vector<atom*> testAtoms = World::get()->getAllAtoms(AllAtoms()||NoAtoms());
[57adc7]112 CPPUNIT_ASSERT_EQUAL( true , hasAllAtoms(testAtoms,atomIds));
113 CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateAtoms(testAtoms));
[7a1ce5]114 }
115
116 {
117 std::vector<atom*> testAtoms = World::get()->getAllAtoms(NoAtoms()||AllAtoms());
[57adc7]118 CPPUNIT_ASSERT_EQUAL( true , hasAllAtoms(testAtoms,atomIds));
119 CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateAtoms(testAtoms));
[7a1ce5]120 }
121
122 {
123 std::vector<atom*> testAtoms = World::get()->getAllAtoms(NoAtoms()&&AllAtoms());
124 CPPUNIT_ASSERT_EQUAL( true , testAtoms.empty());
125 }
126
127 {
128 std::vector<atom*> testAtoms = World::get()->getAllAtoms(AllAtoms()&&NoAtoms());
129 CPPUNIT_ASSERT_EQUAL( true , testAtoms.empty());
130 }
131
132 {
133 std::vector<atom*> testAtoms = World::get()->getAllAtoms(!AllAtoms());
134 CPPUNIT_ASSERT_EQUAL( true , testAtoms.empty());
135 }
136
137 {
138 std::vector<atom*> testAtoms = World::get()->getAllAtoms(!NoAtoms());
[57adc7]139 CPPUNIT_ASSERT_EQUAL( true , hasAllAtoms(testAtoms,atomIds));
140 CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateAtoms(testAtoms));
[7a1ce5]141 }
142
143 // exclude and include some atoms
144 {
[46d958]145 std::vector<atom*> testAtoms = World::get()->getAllAtoms(AllAtoms()&&(!AtomById(atomIds[ATOM_COUNT/2])));
[57adc7]146 std::set<atomId_t> excluded;
[46d958]147 excluded.insert(atomIds[ATOM_COUNT/2]);
[57adc7]148 CPPUNIT_ASSERT_EQUAL( true , hasAllAtoms(testAtoms,atomIds,excluded));
149 CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateAtoms(testAtoms));
[7a1ce5]150 CPPUNIT_ASSERT_EQUAL( (size_t)(ATOM_COUNT-1), testAtoms.size());
151 }
152
153 {
[46d958]154 std::vector<atom*> testAtoms = World::get()->getAllAtoms(NoAtoms()||(AtomById(atomIds[ATOM_COUNT/2])));
[7a1ce5]155 CPPUNIT_ASSERT_EQUAL( (size_t)1, testAtoms.size());
[46d958]156 CPPUNIT_ASSERT_EQUAL( atomIds[ATOM_COUNT/2], testAtoms[0]->getId());
[7a1ce5]157 }
158}
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