1 | /*
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2 | * Project: MoleCuilder
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3 | * Description: creates and alters molecular systems
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4 | * Copyright (C) 2010 University of Bonn. All rights reserved.
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5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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6 | */
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7 |
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8 | /*
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9 | * BondGraphUnitTest.cpp
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10 | *
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11 | * Created on: Oct 29, 2009
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12 | * Author: heber
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13 | */
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14 |
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15 | // include config.h
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16 | #ifdef HAVE_CONFIG_H
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17 | #include <config.h>
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18 | #endif
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19 |
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20 | using namespace std;
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21 |
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22 | #include <cppunit/CompilerOutputter.h>
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23 | #include <cppunit/extensions/TestFactoryRegistry.h>
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24 | #include <cppunit/ui/text/TestRunner.h>
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25 |
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26 | #include <iostream>
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27 | #include <stdio.h>
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28 | #include <cstring>
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29 |
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30 | #include "CodePatterns/Assert.hpp"
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31 |
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32 | #include "atom.hpp"
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33 | #include "Bond/bond.hpp"
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34 | #include "CodePatterns/Log.hpp"
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35 | #include "Element/element.hpp"
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36 | #include "Graph/BondGraph.hpp"
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37 | #include "molecule.hpp"
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38 | #include "Element/periodentafel.hpp"
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39 | #include "World.hpp"
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40 | #include "WorldTime.hpp"
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41 |
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42 | #include "BondGraphUnitTest.hpp"
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43 |
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44 | #ifdef HAVE_TESTRUNNER
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45 | #include "UnitTestMain.hpp"
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46 | #endif /*HAVE_TESTRUNNER*/
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47 |
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48 | /********************************************** Test classes **************************************/
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49 |
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50 | // Registers the fixture into the 'registry'
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51 | CPPUNIT_TEST_SUITE_REGISTRATION( BondGraphTest );
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52 |
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53 |
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54 | void BondGraphTest::setUp()
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55 | {
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56 | atom *Walker = NULL;
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57 |
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58 | // construct element
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59 | hydrogen = World::getInstance().getPeriode()->FindElement(1);
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60 | carbon = World::getInstance().getPeriode()->FindElement(6);
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61 | CPPUNIT_ASSERT(hydrogen != NULL && "could not find element hydrogen");
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62 | CPPUNIT_ASSERT(carbon != NULL && "could not find element carbon");
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63 |
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64 | // construct molecule (tetraeder of hydrogens)
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65 | TestMolecule = World::getInstance().createMolecule();
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66 | CPPUNIT_ASSERT(TestMolecule != NULL && "could not create molecule");
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67 | Walker = World::getInstance().createAtom();
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68 | CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
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69 | Walker->setType(carbon);
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70 | Walker->setPosition(Vector(1., 0., 1. ));
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71 | TestMolecule->AddAtom(Walker);
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72 |
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73 | Walker = World::getInstance().createAtom();
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74 | CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
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75 | Walker->setType(carbon);
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76 | Walker->setPosition(Vector(0., 1., 1. ));
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77 | TestMolecule->AddAtom(Walker);
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78 |
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79 | Walker = World::getInstance().createAtom();
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80 | CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
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81 | Walker->setType(carbon);
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82 | Walker->setPosition(Vector(1., 1., 0. ));
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83 | TestMolecule->AddAtom(Walker);
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84 |
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85 | Walker = World::getInstance().createAtom();
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86 | CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
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87 | Walker->setType(carbon);
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88 | Walker->setPosition(Vector(0., 0., 0. ));
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89 | TestMolecule->AddAtom(Walker);
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90 |
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91 | // check that TestMolecule was correctly constructed
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92 | CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
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93 |
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94 | // create stream with table
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95 | test << ".\tH\tHe\tLi\tBe\tB\tC\n";
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96 | test << "H\t1.\t1.\t1.\t1.\t1.\t1.2\n";
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97 | test << "He\t1.\t1.\t1.\t1.\t1.\t1.\n";
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98 | test << "Li\t1.\t1.\t1.\t1.\t1.\t1.\n";
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99 | test << "Be\t1.\t1.\t1.\t1.\t1.\t1.\n";
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100 | test << "B\t1.\t1.\t1.\t1.\t1.\t1.\n";
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101 | test << "C\t1.2\t1.\t1.\t1.\t1.\t1.5\n";
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102 | // created bad stream (i.e. non-present file)
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103 | dummy.setstate(ios::eofbit);
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104 | CPPUNIT_ASSERT(dummy.eof());
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105 | BG = new BondGraph(true);
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106 | CPPUNIT_ASSERT(BG != NULL && "could not create BondGraph");
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107 | };
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108 |
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109 |
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110 | void BondGraphTest::tearDown()
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111 | {
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112 | // remove the file
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113 | delete(BG);
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114 |
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115 | // remove molecule
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116 | World::getInstance().destroyMolecule(TestMolecule);
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117 | // note that all the atoms, molecules, the tafel and the elements
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118 | // are all cleaned when the world is destroyed
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119 | World::purgeInstance();
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120 | logger::purgeInstance();
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121 | };
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122 |
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123 | /** Tests whether setup worked.
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124 | */
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125 | void BondGraphTest::SetupTest()
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126 | {
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127 | CPPUNIT_ASSERT_EQUAL (false, TestMolecule->empty());
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128 | CPPUNIT_ASSERT_EQUAL ((size_t)4, TestMolecule->size());
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129 | };
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130 |
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131 | /** UnitTest for BondGraphTest::LoadBondLengthTable().
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132 | */
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133 | void BondGraphTest::LoadTableTest()
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134 | {
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135 | CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(test) );
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136 | CPPUNIT_ASSERT_EQUAL( 1., BG->GetBondLength(0,0) );
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137 | CPPUNIT_ASSERT_EQUAL( 1.2, BG->GetBondLength(0,5) );
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138 | CPPUNIT_ASSERT_EQUAL( 1.5, BG->GetBondLength(5,5) );
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139 | };
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140 |
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141 | /** UnitTest for BondGraphTest::CreateAdjacency().
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142 | */
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143 | void BondGraphTest::ConstructGraphFromTableTest()
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144 | {
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145 | molecule::iterator Walker = TestMolecule->begin();
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146 | molecule::iterator Runner = TestMolecule->begin();
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147 | Runner++;
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148 | CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(test) );
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149 | molecule::atomVector Set = TestMolecule->getAtomSet();
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150 | BG->CreateAdjacency(Set);
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151 | CPPUNIT_ASSERT( TestMolecule->getBondCount() != 0);
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152 | CPPUNIT_ASSERT_EQUAL( true , (*Walker)->IsBondedTo(WorldTime::getTime(), (*Runner)) );
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153 | };
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154 |
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155 | /** UnitTest for BondGraphTest::CreateAdjacency().
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156 | */
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157 | void BondGraphTest::ConstructGraphFromCovalentRadiiTest()
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158 | {
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159 |
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160 | CPPUNIT_ASSERT_EQUAL( false , BG->LoadBondLengthTable(dummy) );
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161 | molecule::atomVector Set = TestMolecule->getAtomSet();
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162 | BG->CreateAdjacency(Set);
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163 | CPPUNIT_ASSERT( TestMolecule->getBondCount() != 0);
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164 |
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165 | // this cannot be assured using dynamic IDs
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166 | //CPPUNIT_ASSERT_EQUAL( true , Walker->IsBondedTo(Runner) );
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167 | };
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168 |
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169 | /** UnitTest for operator==()
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170 | */
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171 | void BondGraphTest::EqualityTest()
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172 | {
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173 | // compare to self
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174 | CPPUNIT_ASSERT( *BG == *BG );
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175 |
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176 | // create other instance
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177 | BondGraph *BG2 = new BondGraph(true);
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178 | CPPUNIT_ASSERT( *BG == *BG2 );
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179 | BG2->IsAngstroem = false;
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180 | CPPUNIT_ASSERT( *BG != *BG2 );
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181 | delete BG2;
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182 | };
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183 |
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