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) 2010-2012 University of Bonn. All rights reserved.
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5 | *
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6 | *
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7 | * This file is part of MoleCuilder.
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8 | *
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9 | * MoleCuilder is free software: you can redistribute it and/or modify
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10 | * it under the terms of the GNU General Public License as published by
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11 | * the Free Software Foundation, either version 2 of the License, or
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12 | * (at your option) any later version.
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13 | *
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14 | * MoleCuilder is distributed in the hope that it will be useful,
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15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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17 | * GNU General Public License for more details.
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18 | *
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19 | * You should have received a copy of the GNU General Public License
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20 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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21 | */
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22 |
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23 | /*
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24 | * MatrixContentSymmetricUnitTest.cpp
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25 | *
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26 | * Created on: Jan 8, 2010
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27 | * Author: heber
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28 | */
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29 |
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30 | // include config.h
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31 | #ifdef HAVE_CONFIG_H
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32 | #include <config.h>
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33 | #endif
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34 |
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35 | using namespace std;
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36 |
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37 | #include <cppunit/CompilerOutputter.h>
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38 | #include <cppunit/extensions/TestFactoryRegistry.h>
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39 | #include <cppunit/ui/text/TestRunner.h>
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40 |
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41 | #include "MatrixContentSymmetricUnitTest.hpp"
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42 |
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43 | #include "MatrixContent.hpp"
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44 |
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45 | #ifdef HAVE_TESTRUNNER
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46 | #include "UnitTestMain.hpp"
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47 | #endif /*HAVE_TESTRUNNER*/
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48 |
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49 | /********************************************** Test classes **************************************/
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50 |
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51 | // Registers the fixture into the 'registry'
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52 | CPPUNIT_TEST_SUITE_REGISTRATION( MatrixContentSymmetricTest );
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53 |
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54 |
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55 | void MatrixContentSymmetricTest::setUp()
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56 | {
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57 | m = new MatrixContent(3,3);
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58 | };
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59 |
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60 | void MatrixContentSymmetricTest::tearDown()
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61 | {
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62 | delete(m);
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63 | };
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64 |
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65 | /** Unit Test for accessing matrix elements.
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66 | *
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67 | */
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68 | void MatrixContentSymmetricTest::AccessTest()
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69 | {
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70 | // check whether all elements are initially zero
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71 | for (int i=0;i<3;i++)
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72 | for (int j=0;j<3;j++)
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73 | CPPUNIT_ASSERT_EQUAL( 0., m->at(i,j) );
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74 |
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75 | // set
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76 | for (int i=0;i<3;i++)
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77 | for (int j=0;j<3;j++)
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78 | m->set(i,j, i*3+j );
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79 |
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80 | // and check
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81 | double *ptr = NULL;
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82 | for (int i=0;i<3;i++)
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83 | for (int j=0;j<3;j++) {
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84 | CPPUNIT_ASSERT_EQUAL( (double)(i*3+j), m->at(i,j) );
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85 | ptr = m->Pointer(i,j);
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86 | CPPUNIT_ASSERT_EQUAL( (double)(i*3+j), *ptr );
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87 | }
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88 |
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89 | // assignment
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90 | for (int i=0;i<3;i++)
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91 | for (int j=0;j<3;j++)
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92 | m->set(i,j, i*3+j );
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93 | MatrixContent *dest = new MatrixContent(3,3);
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94 | *dest = *m;
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95 | for (int i=0;i<3;i++)
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96 | for (int j=0;j<3;j++)
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97 | CPPUNIT_ASSERT_EQUAL( dest->at(i,j), m->at(i,j) );
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98 | delete(dest);
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99 |
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100 | // out of bounds
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101 | //CPPUNIT_ASSERT_EQUAL(0., v->at(4,2) );
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102 | //CPPUNIT_ASSERT_EQUAL(0., v->at(2,17) );
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103 | //CPPUNIT_ASSERT_EQUAL(0., v->at(1024,140040) );
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104 | //CPPUNIT_ASSERT_EQUAL(0., v->at(-1,0) );
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105 | //CPPUNIT_ASSERT_EQUAL(0., v->at(0,-1) );
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106 | //CPPUNIT_ASSERT_EQUAL(0., v->at(-1,-1) );
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107 | };
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108 |
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109 | /** Unit Test for initializating matrices.
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110 | *
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111 | */
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112 | void MatrixContentSymmetricTest::InitializationTest()
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113 | {
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114 | // set zero
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115 | m->setZero();
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116 | for (int i=0;i<3;i++)
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117 | for (int j=0;j<3;j++)
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118 | CPPUNIT_ASSERT_EQUAL( 0., m->at(i,j) );
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119 |
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120 | // set all
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121 | m->setValue(1.5);
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122 | for (int i=0;i<3;i++)
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123 | for (int j=0;j<3;j++)
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124 | CPPUNIT_ASSERT_EQUAL( 1.5, m->at(i,j) );
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125 |
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126 | // set basis
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127 | m->setIdentity();
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128 | for (int i=0;i<3;i++)
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129 | for (int j=0;j<3;j++)
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130 | CPPUNIT_ASSERT_EQUAL( i == j ? 1. : 0. , m->at(i,j) );
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131 |
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132 | // set from array
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133 | double array[] = { 1., 0., 0.,
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134 | 0., 1., 0.,
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135 | 0., 0., 1. };
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136 | m->setFromDoubleArray(array);
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137 | for (int i=0;i<3;i++)
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138 | for (int j=0;j<3;j++)
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139 | CPPUNIT_ASSERT_EQUAL( i == j ? 1. : 0. , m->at(i,j) );
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140 |
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141 | };
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142 |
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143 | /** Unit Test for copying matrices.
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144 | *
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145 | */
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146 | void MatrixContentSymmetricTest::CopyTest()
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147 | {
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148 | // set basis
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149 | MatrixContent *dest = NULL;
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150 | for (int i=0;i<3;i++) {
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151 | m->setValue(i);
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152 | dest = new MatrixContent(m);
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153 | for (int j=0;j<3;j++)
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154 | CPPUNIT_ASSERT_EQUAL( m->at(i,j) , dest->at(i,j) );
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155 |
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156 | delete(dest);
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157 | }
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158 | };
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159 |
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160 | /** Unit Test for exchanging rows and columns.
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161 | *
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162 | */
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163 | void MatrixContentSymmetricTest::ExchangeTest()
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164 | {
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165 | // set to 1,1,1,2, ...
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166 | for (int i=0;i<3;i++)
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167 | for (int j=0;j<3;j++)
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168 | m->set(i,j, i+1 );
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169 |
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170 | // swap such that nothing happens
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171 | m->SwapColumns(1,2);
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172 | for (int i=0;i<3;i++)
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173 | for (int j=0;j<3;j++)
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174 | CPPUNIT_ASSERT_EQUAL( (double)i+1., m->at(i,j) );
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175 |
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176 | // swap two rows
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177 | m->SwapRows(1,2);
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178 | for (int i=0;i<3;i++)
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179 | for (int j=0;j<3;j++)
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180 | switch (j) {
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181 | case 0:
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182 | CPPUNIT_ASSERT_EQUAL( 1., m->at(j,i) );
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183 | break;
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184 | case 1:
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185 | CPPUNIT_ASSERT_EQUAL( 3., m->at(j,i) );
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186 | break;
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187 | case 2:
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188 | CPPUNIT_ASSERT_EQUAL( 2., m->at(j,i) );
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189 | break;
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190 | default:
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191 | CPPUNIT_ASSERT_EQUAL( -1., m->at(i,j) );
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192 | }
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193 | // check that op is reversable
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194 | m->SwapRows(1,2);
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195 | for (int i=0;i<3;i++)
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196 | for (int j=0;j<3;j++)
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197 | CPPUNIT_ASSERT_EQUAL( (double)i+1., m->at(i,j) );
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198 |
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199 | // set to 1,2,3,1, ...
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200 | for (int i=0;i<3;i++)
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201 | for (int j=0;j<3;j++)
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202 | m->set(i,j, j+1. );
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203 |
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204 | // swap such that nothing happens
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205 | m->SwapRows(0,2);
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206 | for (int i=0;i<3;i++)
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207 | for (int j=0;j<3;j++)
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208 | CPPUNIT_ASSERT_EQUAL( (double)j+1., m->at(i,j) );
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209 |
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210 | // swap two columns
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211 | m->SwapColumns(0,2);
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212 | for (int i=0;i<3;i++)
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213 | for (int j=0;j<3;j++)
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214 | switch (j) {
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215 | case 0:
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216 | CPPUNIT_ASSERT_EQUAL( 3., m->at(i,j) );
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217 | break;
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218 | case 1:
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219 | CPPUNIT_ASSERT_EQUAL( 2., m->at(i,j) );
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220 | break;
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221 | case 2:
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222 | CPPUNIT_ASSERT_EQUAL( 1., m->at(i,j) );
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223 | break;
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224 | default:
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225 | CPPUNIT_ASSERT_EQUAL( -1., m->at(i,j) );
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226 | }
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227 | // check that op is reversable
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228 | m->SwapColumns(0,2);
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229 | for (int i=0;i<3;i++)
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230 | for (int j=0;j<3;j++)
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231 | CPPUNIT_ASSERT_EQUAL( (double)j+1., m->at(i,j) );
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232 |
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233 |
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234 | // set to 1,2,3, ...
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235 | MatrixContent *n = new MatrixContent(3,3);
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236 | for (int i=0;i<3;i++)
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237 | for (int j=0;j<3;j++) {
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238 | m->set(i,j, 3*i+j+1 );
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239 | n->set(i,j, 3*j+i+1 );
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240 | }
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241 | // transpose
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242 | MatrixContent res = (*m).transposed();
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243 | CPPUNIT_ASSERT( *n == res );
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244 | // second transpose
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245 | res.transpose();
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246 | CPPUNIT_ASSERT( *m == res );
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247 | delete n;
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248 | };
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249 |
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250 | /** Unit Test for matrix properties.
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251 | *
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252 | */
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253 | void MatrixContentSymmetricTest::PropertiesTest()
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254 | {
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255 | // is zero
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256 | m->setZero();
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257 | CPPUNIT_ASSERT_EQUAL( true, m->IsNull() );
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258 | CPPUNIT_ASSERT_EQUAL( false, m->IsPositive() );
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259 | CPPUNIT_ASSERT_EQUAL( false, m->IsNegative() );
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260 | CPPUNIT_ASSERT_EQUAL( true, m->IsNonNegative() );
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261 |
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262 | // is positive
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263 | m->setValue(0.5);
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264 | CPPUNIT_ASSERT_EQUAL( false, m->IsNull() );
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265 | CPPUNIT_ASSERT_EQUAL( true, m->IsPositive() );
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266 | CPPUNIT_ASSERT_EQUAL( false, m->IsNegative() );
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267 | CPPUNIT_ASSERT_EQUAL( true, m->IsNonNegative() );
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268 |
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269 | // is negative
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270 | m->setValue(-0.1);
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271 | CPPUNIT_ASSERT_EQUAL( false, m->IsNull() );
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272 | CPPUNIT_ASSERT_EQUAL( false, m->IsPositive() );
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273 | CPPUNIT_ASSERT_EQUAL( true, m->IsNegative() );
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274 | CPPUNIT_ASSERT_EQUAL( false, m->IsNonNegative() );
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275 |
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276 | // is positive definite
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277 | double array[] = { 1., 0., 0.,
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278 | 0., 1., 1.,
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279 | 0., 0., 1. };
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280 | m->setFromDoubleArray(array);
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281 | CPPUNIT_ASSERT_EQUAL( true, m->IsPositiveDefinite() );
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282 |
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283 | //determinant
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284 | m->setIdentity();
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285 | CPPUNIT_ASSERT_EQUAL( 1., m->Determinant() );
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286 |
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287 | m->setZero();
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288 | CPPUNIT_ASSERT_EQUAL( 0., m->Determinant() );
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289 |
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290 | m->set( 0, 0, 1.);
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291 | m->set( 1, 1, 1.);
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292 | m->set( 2, 1, 1.);
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293 | CPPUNIT_ASSERT_EQUAL( 0., m->Determinant() );
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294 |
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295 | double array2[] = { 2., 0., 1.,
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296 | -3., 1., 1.,
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297 | 1., 5.5, 1. };
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298 | m->setFromDoubleArray(array2);
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299 | CPPUNIT_ASSERT_EQUAL( -26.5, m->Determinant() );
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300 | };
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