[bcf653] | 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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[5630bd] | 8 | /*
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[fff54f] | 9 | * MatrixUnitTest.cpp
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[5630bd] | 10 | *
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| 11 | * Created on: Jul 7, 2010
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| 12 | * Author: crueger
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| 13 | */
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| 14 |
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[bf3817] | 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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[5630bd] | 20 | #include <cppunit/CompilerOutputter.h>
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| 21 | #include <cppunit/extensions/TestFactoryRegistry.h>
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| 22 | #include <cppunit/ui/text/TestRunner.h>
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| 23 |
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[31fb1d] | 24 | #include <cmath>
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| 25 |
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[fff54f] | 26 | #include "MatrixUnitTest.hpp"
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[57f243] | 27 | #include "LinearAlgebra/Vector.hpp"
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[cca9ef] | 28 | #include "LinearAlgebra/RealSpaceMatrix.hpp"
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[5630bd] | 29 | #include "Exceptions/NotInvertibleException.hpp"
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| 30 |
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| 31 | #ifdef HAVE_TESTRUNNER
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| 32 | #include "UnitTestMain.hpp"
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| 33 | #endif /*HAVE_TESTRUNNER*/
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| 34 |
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| 35 | // Registers the fixture into the 'registry'
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| 36 | CPPUNIT_TEST_SUITE_REGISTRATION( MatrixUnittest );
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| 37 |
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| 38 | void MatrixUnittest::setUp(){
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[cca9ef] | 39 | zero = new RealSpaceMatrix();
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[3bc926] | 40 | for(int i =NDIM;i--;) {
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| 41 | for(int j =NDIM;j--;) {
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| 42 | zero->at(i,j)=0.;
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| 43 | }
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| 44 | }
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[cca9ef] | 45 | one = new RealSpaceMatrix();
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[5630bd] | 46 | for(int i =NDIM;i--;){
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| 47 | one->at(i,i)=1.;
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| 48 | }
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[cca9ef] | 49 | full=new RealSpaceMatrix();
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[5630bd] | 50 | for(int i=NDIM;i--;){
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| 51 | for(int j=NDIM;j--;){
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| 52 | full->at(i,j)=1.;
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| 53 | }
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| 54 | }
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[cca9ef] | 55 | diagonal = new RealSpaceMatrix();
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[5630bd] | 56 | for(int i=NDIM;i--;){
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| 57 | diagonal->at(i,i)=i+1.;
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| 58 | }
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[cca9ef] | 59 | perm1 = new RealSpaceMatrix();
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[407782] | 60 | perm1->column(0) = unitVec[0];
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| 61 | perm1->column(1) = unitVec[2];
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| 62 | perm1->column(2) = unitVec[1];
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[5630bd] | 63 |
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| 64 |
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[cca9ef] | 65 | perm2 = new RealSpaceMatrix();
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[407782] | 66 | perm2->column(0) = unitVec[1];
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| 67 | perm2->column(1) = unitVec[0];
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| 68 | perm2->column(2) = unitVec[2];
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[5630bd] | 69 |
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[cca9ef] | 70 | perm3 = new RealSpaceMatrix();
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[407782] | 71 | perm3->column(0) = unitVec[1];
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| 72 | perm3->column(1) = unitVec[2];
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| 73 | perm3->column(2) = unitVec[0];
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[5630bd] | 74 |
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[cca9ef] | 75 | perm4 = new RealSpaceMatrix();
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[407782] | 76 | perm4->column(0) = unitVec[2];
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| 77 | perm4->column(1) = unitVec[1];
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| 78 | perm4->column(2) = unitVec[0];
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[5630bd] | 79 |
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[cca9ef] | 80 | perm5 = new RealSpaceMatrix();
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[407782] | 81 | perm5->column(0) = unitVec[2];
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| 82 | perm5->column(1) = unitVec[0];
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| 83 | perm5->column(2) = unitVec[1];
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[5630bd] | 84 |
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| 85 | }
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| 86 | void MatrixUnittest::tearDown(){
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| 87 | delete zero;
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| 88 | delete one;
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| 89 | delete full;
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| 90 | delete diagonal;
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| 91 | delete perm1;
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| 92 | delete perm2;
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| 93 | delete perm3;
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| 94 | delete perm4;
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| 95 | delete perm5;
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| 96 | }
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| 97 |
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| 98 | void MatrixUnittest::AccessTest(){
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[cca9ef] | 99 | RealSpaceMatrix mat;
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[5630bd] | 100 | for(int i=NDIM;i--;){
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| 101 | for(int j=NDIM;j--;){
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| 102 | CPPUNIT_ASSERT_EQUAL(mat.at(i,j),0.);
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| 103 | }
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| 104 | }
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| 105 | int k=1;
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| 106 | for(int i=NDIM;i--;){
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| 107 | for(int j=NDIM;j--;){
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| 108 | mat.at(i,j)=k++;
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| 109 | }
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| 110 | }
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| 111 | k=1;
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| 112 | for(int i=NDIM;i--;){
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| 113 | for(int j=NDIM;j--;){
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| 114 | CPPUNIT_ASSERT_EQUAL(mat.at(i,j),(double)k);
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| 115 | ++k;
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| 116 | }
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| 117 | }
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| 118 | }
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| 119 |
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| 120 | void MatrixUnittest::VectorTest(){
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[cca9ef] | 121 | RealSpaceMatrix mat;
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[5630bd] | 122 | for(int i=NDIM;i--;){
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| 123 | CPPUNIT_ASSERT_EQUAL(mat.row(i),zeroVec);
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| 124 | CPPUNIT_ASSERT_EQUAL(mat.column(i),zeroVec);
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| 125 | }
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| 126 | CPPUNIT_ASSERT_EQUAL(mat.diagonal(),zeroVec);
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| 127 |
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[9eb7580] | 128 | mat.setIdentity();
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[407782] | 129 | CPPUNIT_ASSERT_EQUAL(mat.row(0),unitVec[0]);
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| 130 | CPPUNIT_ASSERT_EQUAL(mat.row(1),unitVec[1]);
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| 131 | CPPUNIT_ASSERT_EQUAL(mat.row(2),unitVec[2]);
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| 132 | CPPUNIT_ASSERT_EQUAL(mat.column(0),unitVec[0]);
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| 133 | CPPUNIT_ASSERT_EQUAL(mat.column(1),unitVec[1]);
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| 134 | CPPUNIT_ASSERT_EQUAL(mat.column(2),unitVec[2]);
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[5630bd] | 135 |
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| 136 | Vector t1=Vector(1.,1.,1.);
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| 137 | Vector t2=Vector(2.,2.,2.);
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| 138 | Vector t3=Vector(3.,3.,3.);
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| 139 | Vector t4=Vector(1.,2.,3.);
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| 140 |
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| 141 | mat.row(0)=t1;
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| 142 | mat.row(1)=t2;
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| 143 | mat.row(2)=t3;
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| 144 | CPPUNIT_ASSERT_EQUAL(mat.row(0),t1);
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| 145 | CPPUNIT_ASSERT_EQUAL(mat.row(1),t2);
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| 146 | CPPUNIT_ASSERT_EQUAL(mat.row(2),t3);
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| 147 | CPPUNIT_ASSERT_EQUAL(mat.column(0),t4);
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| 148 | CPPUNIT_ASSERT_EQUAL(mat.column(1),t4);
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| 149 | CPPUNIT_ASSERT_EQUAL(mat.column(2),t4);
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| 150 | CPPUNIT_ASSERT_EQUAL(mat.diagonal(),t4);
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| 151 | for(int i=NDIM;i--;){
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| 152 | for(int j=NDIM;j--;){
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| 153 | CPPUNIT_ASSERT_EQUAL(mat.at(i,j),i+1.);
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| 154 | }
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| 155 | }
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| 156 |
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| 157 | mat.column(0)=t1;
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| 158 | mat.column(1)=t2;
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| 159 | mat.column(2)=t3;
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| 160 | CPPUNIT_ASSERT_EQUAL(mat.column(0),t1);
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| 161 | CPPUNIT_ASSERT_EQUAL(mat.column(1),t2);
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| 162 | CPPUNIT_ASSERT_EQUAL(mat.column(2),t3);
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| 163 | CPPUNIT_ASSERT_EQUAL(mat.row(0),t4);
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| 164 | CPPUNIT_ASSERT_EQUAL(mat.row(1),t4);
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| 165 | CPPUNIT_ASSERT_EQUAL(mat.row(2),t4);
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| 166 | CPPUNIT_ASSERT_EQUAL(mat.diagonal(),t4);
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| 167 | for(int i=NDIM;i--;){
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| 168 | for(int j=NDIM;j--;){
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| 169 | CPPUNIT_ASSERT_EQUAL(mat.at(i,j),j+1.);
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| 170 | }
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| 171 | }
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| 172 | }
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| 173 |
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[31fb1d] | 174 | void MatrixUnittest::TransposeTest(){
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[cca9ef] | 175 | RealSpaceMatrix res;
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[31fb1d] | 176 |
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| 177 | // transpose of unit is unit
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[9eb7580] | 178 | res.setIdentity();
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[3bc926] | 179 | res.transpose();
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[31fb1d] | 180 | CPPUNIT_ASSERT_EQUAL(res,*one);
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| 181 |
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| 182 | // transpose of transpose is same matrix
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[9eb7580] | 183 | res.setZero();
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[31fb1d] | 184 | res.set(2,2, 1.);
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| 185 | CPPUNIT_ASSERT_EQUAL(res.transpose().transpose(),res);
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| 186 | }
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| 187 |
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[5630bd] | 188 | void MatrixUnittest::OperationTest(){
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[cca9ef] | 189 | RealSpaceMatrix res;
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[5630bd] | 190 |
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| 191 | res =(*zero) *(*zero);
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[3bc926] | 192 | std::cout << *zero << " times " << *zero << " is " << res << std::endl;
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[5630bd] | 193 | CPPUNIT_ASSERT_EQUAL(res,*zero);
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| 194 | res =(*zero) *(*one);
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| 195 | CPPUNIT_ASSERT_EQUAL(res,*zero);
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| 196 | res =(*zero) *(*full);
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| 197 | CPPUNIT_ASSERT_EQUAL(res,*zero);
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| 198 | res =(*zero) *(*diagonal);
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| 199 | CPPUNIT_ASSERT_EQUAL(res,*zero);
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| 200 | res =(*zero) *(*perm1);
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| 201 | CPPUNIT_ASSERT_EQUAL(res,*zero);
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| 202 | res =(*zero) *(*perm2);
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| 203 | CPPUNIT_ASSERT_EQUAL(res,*zero);
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| 204 | res =(*zero) *(*perm3);
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| 205 | CPPUNIT_ASSERT_EQUAL(res,*zero);
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| 206 | res =(*zero) *(*perm4);
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| 207 | CPPUNIT_ASSERT_EQUAL(res,*zero);
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| 208 | res =(*zero) *(*perm5);
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| 209 | CPPUNIT_ASSERT_EQUAL(res,*zero);
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| 210 |
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| 211 | res =(*one)*(*one);
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| 212 | CPPUNIT_ASSERT_EQUAL(res,*one);
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| 213 | res =(*one)*(*full);
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| 214 | CPPUNIT_ASSERT_EQUAL(res,*full);
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| 215 | res =(*one)*(*diagonal);
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| 216 | CPPUNIT_ASSERT_EQUAL(res,*diagonal);
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| 217 | res =(*one)*(*perm1);
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| 218 | CPPUNIT_ASSERT_EQUAL(res,*perm1);
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| 219 | res =(*one)*(*perm2);
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| 220 | CPPUNIT_ASSERT_EQUAL(res,*perm2);
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| 221 | res =(*one)*(*perm3);
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| 222 | CPPUNIT_ASSERT_EQUAL(res,*perm3);
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| 223 | res =(*one)*(*perm4);
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| 224 | CPPUNIT_ASSERT_EQUAL(res,*perm4);
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| 225 | res =(*one)*(*perm5);
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| 226 | CPPUNIT_ASSERT_EQUAL(res,*perm5);
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| 227 |
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| 228 | res = (*full)*(*perm1);
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| 229 | CPPUNIT_ASSERT_EQUAL(res,*full);
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| 230 | res = (*full)*(*perm2);
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| 231 | CPPUNIT_ASSERT_EQUAL(res,*full);
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| 232 | res = (*full)*(*perm3);
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| 233 | CPPUNIT_ASSERT_EQUAL(res,*full);
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| 234 | res = (*full)*(*perm4);
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| 235 | CPPUNIT_ASSERT_EQUAL(res,*full);
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| 236 | res = (*full)*(*perm5);
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| 237 | CPPUNIT_ASSERT_EQUAL(res,*full);
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| 238 |
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| 239 | res = (*diagonal)*(*perm1);
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[407782] | 240 | CPPUNIT_ASSERT_EQUAL(res.column(0),unitVec[0]);
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| 241 | CPPUNIT_ASSERT_EQUAL(res.column(1),3*unitVec[2]);
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| 242 | CPPUNIT_ASSERT_EQUAL(res.column(2),2*unitVec[1]);
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[5630bd] | 243 | res = (*diagonal)*(*perm2);
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[407782] | 244 | CPPUNIT_ASSERT_EQUAL(res.column(0),2*unitVec[1]);
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| 245 | CPPUNIT_ASSERT_EQUAL(res.column(1),unitVec[0]);
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| 246 | CPPUNIT_ASSERT_EQUAL(res.column(2),3*unitVec[2]);
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[5630bd] | 247 | res = (*diagonal)*(*perm3);
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[407782] | 248 | CPPUNIT_ASSERT_EQUAL(res.column(0),2*unitVec[1]);
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| 249 | CPPUNIT_ASSERT_EQUAL(res.column(1),3*unitVec[2]);
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| 250 | CPPUNIT_ASSERT_EQUAL(res.column(2),unitVec[0]);
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[5630bd] | 251 | res = (*diagonal)*(*perm4);
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[407782] | 252 | CPPUNIT_ASSERT_EQUAL(res.column(0),3*unitVec[2]);
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| 253 | CPPUNIT_ASSERT_EQUAL(res.column(1),2*unitVec[1]);
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| 254 | CPPUNIT_ASSERT_EQUAL(res.column(2),unitVec[0]);
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[5630bd] | 255 | res = (*diagonal)*(*perm5);
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[407782] | 256 | CPPUNIT_ASSERT_EQUAL(res.column(0),3*unitVec[2]);
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| 257 | CPPUNIT_ASSERT_EQUAL(res.column(1),unitVec[0]);
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| 258 | CPPUNIT_ASSERT_EQUAL(res.column(2),2*unitVec[1]);
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[5630bd] | 259 | }
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| 260 |
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[31fb1d] | 261 | void MatrixUnittest::RotationTest(){
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[cca9ef] | 262 | RealSpaceMatrix res;
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| 263 | RealSpaceMatrix inverse;
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[31fb1d] | 264 |
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| 265 | // zero rotation angles yields unity matrix
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[9eb7580] | 266 | res.setRotation(0,0,0);
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[31fb1d] | 267 | CPPUNIT_ASSERT_EQUAL(*one, res);
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| 268 |
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| 269 | // arbitrary rotation matrix has det = 1
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[9eb7580] | 270 | res.setRotation(M_PI/3.,1.,M_PI/7.);
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[31fb1d] | 271 | CPPUNIT_ASSERT(fabs(fabs(res.determinant()) -1.) < MYEPSILON);
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| 272 |
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| 273 | // inverse is rotation matrix with negative angles
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[9eb7580] | 274 | res.setRotation(M_PI/3.,0.,0.);
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| 275 | inverse.setRotation(-M_PI/3.,0.,0.);
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[31fb1d] | 276 | CPPUNIT_ASSERT_EQUAL(*one, res * inverse);
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| 277 |
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| 278 | // ... or transposed
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[9eb7580] | 279 | res.setRotation(M_PI/3.,0.,0.);
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[cca9ef] | 280 | CPPUNIT_ASSERT_EQUAL(inverse, ((const RealSpaceMatrix) res).transpose());
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[31fb1d] | 281 | }
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[5630bd] | 282 |
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| 283 | void MatrixUnittest::InvertTest(){
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| 284 | CPPUNIT_ASSERT_THROW(zero->invert(),NotInvertibleException);
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| 285 | CPPUNIT_ASSERT_THROW(full->invert(),NotInvertibleException);
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| 286 |
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[cca9ef] | 287 | RealSpaceMatrix res;
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[5630bd] | 288 | res = (*one)*one->invert();
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| 289 | CPPUNIT_ASSERT_EQUAL(res,*one);
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| 290 | res = (*diagonal)*diagonal->invert();
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| 291 | CPPUNIT_ASSERT_EQUAL(res,*one);
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| 292 | res = (*perm1)*perm1->invert();
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| 293 | CPPUNIT_ASSERT_EQUAL(res,*one);
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| 294 | res = (*perm2)*perm2->invert();
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| 295 | CPPUNIT_ASSERT_EQUAL(res,*one);
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| 296 | res = (*perm3)*perm3->invert();
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| 297 | CPPUNIT_ASSERT_EQUAL(res,*one);
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| 298 | res = (*perm4)*perm4->invert();
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| 299 | CPPUNIT_ASSERT_EQUAL(res,*one);
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| 300 | res = (*perm5)*perm5->invert();
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| 301 | CPPUNIT_ASSERT_EQUAL(res,*one);
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| 302 | }
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| 303 |
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| 304 |
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| 305 | void MatrixUnittest::DeterminantTest(){
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| 306 | CPPUNIT_ASSERT_EQUAL(zero->determinant(),0.);
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| 307 | CPPUNIT_ASSERT_EQUAL(one->determinant(),1.);
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| 308 | CPPUNIT_ASSERT_EQUAL(diagonal->determinant(),6.);
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| 309 | CPPUNIT_ASSERT_EQUAL(full->determinant(),0.);
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| 310 | CPPUNIT_ASSERT_EQUAL(perm1->determinant(),-1.);
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| 311 | CPPUNIT_ASSERT_EQUAL(perm2->determinant(),-1.);
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| 312 | CPPUNIT_ASSERT_EQUAL(perm3->determinant(),1.);
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| 313 | CPPUNIT_ASSERT_EQUAL(perm4->determinant(),-1.);
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| 314 | CPPUNIT_ASSERT_EQUAL(perm5->determinant(),1.);
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| 315 | }
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| 316 |
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| 317 | void MatrixUnittest::VecMultTest(){
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[407782] | 318 | CPPUNIT_ASSERT_EQUAL((*zero)*unitVec[0],zeroVec);
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| 319 | CPPUNIT_ASSERT_EQUAL((*zero)*unitVec[1],zeroVec);
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| 320 | CPPUNIT_ASSERT_EQUAL((*zero)*unitVec[2],zeroVec);
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[5630bd] | 321 | CPPUNIT_ASSERT_EQUAL((*zero)*zeroVec,zeroVec);
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| 322 |
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[407782] | 323 | CPPUNIT_ASSERT_EQUAL((*one)*unitVec[0],unitVec[0]);
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| 324 | CPPUNIT_ASSERT_EQUAL((*one)*unitVec[1],unitVec[1]);
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| 325 | CPPUNIT_ASSERT_EQUAL((*one)*unitVec[2],unitVec[2]);
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[5630bd] | 326 | CPPUNIT_ASSERT_EQUAL((*one)*zeroVec,zeroVec);
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| 327 |
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[407782] | 328 | CPPUNIT_ASSERT_EQUAL((*diagonal)*unitVec[0],unitVec[0]);
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| 329 | CPPUNIT_ASSERT_EQUAL((*diagonal)*unitVec[1],2*unitVec[1]);
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| 330 | CPPUNIT_ASSERT_EQUAL((*diagonal)*unitVec[2],3*unitVec[2]);
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[5630bd] | 331 | CPPUNIT_ASSERT_EQUAL((*diagonal)*zeroVec,zeroVec);
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| 332 |
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[407782] | 333 | CPPUNIT_ASSERT_EQUAL((*perm1)*unitVec[0],unitVec[0]);
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| 334 | CPPUNIT_ASSERT_EQUAL((*perm1)*unitVec[1],unitVec[2]);
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| 335 | CPPUNIT_ASSERT_EQUAL((*perm1)*unitVec[2],unitVec[1]);
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[5630bd] | 336 | CPPUNIT_ASSERT_EQUAL((*perm1)*zeroVec,zeroVec);
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| 337 |
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[407782] | 338 | CPPUNIT_ASSERT_EQUAL((*perm2)*unitVec[0],unitVec[1]);
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| 339 | CPPUNIT_ASSERT_EQUAL((*perm2)*unitVec[1],unitVec[0]);
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| 340 | CPPUNIT_ASSERT_EQUAL((*perm2)*unitVec[2],unitVec[2]);
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[5630bd] | 341 | CPPUNIT_ASSERT_EQUAL((*perm2)*zeroVec,zeroVec);
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| 342 |
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[407782] | 343 | CPPUNIT_ASSERT_EQUAL((*perm3)*unitVec[0],unitVec[1]);
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| 344 | CPPUNIT_ASSERT_EQUAL((*perm3)*unitVec[1],unitVec[2]);
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| 345 | CPPUNIT_ASSERT_EQUAL((*perm3)*unitVec[2],unitVec[0]);
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[5630bd] | 346 | CPPUNIT_ASSERT_EQUAL((*perm3)*zeroVec,zeroVec);
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| 347 |
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[407782] | 348 | CPPUNIT_ASSERT_EQUAL((*perm4)*unitVec[0],unitVec[2]);
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| 349 | CPPUNIT_ASSERT_EQUAL((*perm4)*unitVec[1],unitVec[1]);
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| 350 | CPPUNIT_ASSERT_EQUAL((*perm4)*unitVec[2],unitVec[0]);
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[5630bd] | 351 | CPPUNIT_ASSERT_EQUAL((*perm4)*zeroVec,zeroVec);
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| 352 |
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[407782] | 353 | CPPUNIT_ASSERT_EQUAL((*perm5)*unitVec[0],unitVec[2]);
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| 354 | CPPUNIT_ASSERT_EQUAL((*perm5)*unitVec[1],unitVec[0]);
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| 355 | CPPUNIT_ASSERT_EQUAL((*perm5)*unitVec[2],unitVec[1]);
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[5630bd] | 356 | CPPUNIT_ASSERT_EQUAL((*perm5)*zeroVec,zeroVec);
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| 357 |
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| 358 | Vector t = Vector(1.,2.,3.);
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| 359 | CPPUNIT_ASSERT_EQUAL((*perm1)*t,Vector(1,3,2));
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| 360 | CPPUNIT_ASSERT_EQUAL((*perm2)*t,Vector(2,1,3));
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| 361 | CPPUNIT_ASSERT_EQUAL((*perm3)*t,Vector(3,1,2));
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| 362 | CPPUNIT_ASSERT_EQUAL((*perm4)*t,Vector(3,2,1));
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| 363 | CPPUNIT_ASSERT_EQUAL((*perm5)*t,Vector(2,3,1));
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| 364 | }
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