src/gromacs/math/tests/invertmatrix.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Tests matrix inversion routines
  38  *
  39  * \todo Test error conditions when they throw exceptions
  40  *
  41  * \author Mark Abraham <mark.j.abraham@gmail.com>
  42  * \ingroup module_math
  43  */
  44 #include "gmxpre.h"
  45
  46 #include "gromacs/math/invertmatrix.h"
  47
  48 #include <vector>
  49
  50 #include <gtest/gtest.h>
  51
  52 #include "gromacs/math/vec.h"
  53
  54 #include "testutils/testasserts.h"
  55
  56 namespace
  57 {
  58
  59 using gmx::invertMatrix;
  60 using gmx::invertBoxMatrix;
  61 using gmx::test::defaultRealTolerance;
  62
  63 TEST(InvertMatrixTest, IdentityIsImpotent)
  64 {
  65     matrix in = {{1, 0, 0}, {0, 1, 0}, {0, 0, 1}};
  66     matrix out;
  67
  68     invertMatrix(in, out);
  69
  70     EXPECT_REAL_EQ_TOL(out[XX][XX], in[XX][XX], defaultRealTolerance());
  71     EXPECT_REAL_EQ_TOL(out[XX][YY], in[XX][YY], defaultRealTolerance());
  72     EXPECT_REAL_EQ_TOL(out[XX][ZZ], in[XX][ZZ], defaultRealTolerance());
  73     EXPECT_REAL_EQ_TOL(out[YY][XX], in[YY][XX], defaultRealTolerance());
  74     EXPECT_REAL_EQ_TOL(out[YY][YY], in[YY][YY], defaultRealTolerance());
  75     EXPECT_REAL_EQ_TOL(out[YY][ZZ], in[YY][ZZ], defaultRealTolerance());
  76     EXPECT_REAL_EQ_TOL(out[ZZ][XX], in[ZZ][XX], defaultRealTolerance());
  77     EXPECT_REAL_EQ_TOL(out[ZZ][YY], in[ZZ][YY], defaultRealTolerance());
  78     EXPECT_REAL_EQ_TOL(out[ZZ][ZZ], in[ZZ][ZZ], defaultRealTolerance());
  79 }
  80
  81 TEST(InvertMatrixTest, ComputesInverse)
  82 {
  83     matrix in = {{1, 2, 3}, {-1, real(2.5), 1}, {10, -2, real(1.2)}};
  84     matrix out;
  85     matrix expected = {{real(-0.12019230769230768),
  86                         real(0.20192307692307693),
  87                         real(0.13221153846153844)},
  88                        {real(-0.26923076923076916),
  89                         real(0.69230769230769229),
  90                         real(0.096153846153846145)},
  91                        {real(0.55288461538461531),
  92                         real(-0.52884615384615374),
  93                         real(-0.10817307692307691)}};
  94
  95     invertMatrix(in, out);
  96
  97     EXPECT_REAL_EQ_TOL(out[XX][XX], expected[XX][XX], defaultRealTolerance());
  98     EXPECT_REAL_EQ_TOL(out[XX][YY], expected[XX][YY], defaultRealTolerance());
  99     EXPECT_REAL_EQ_TOL(out[XX][ZZ], expected[XX][ZZ], defaultRealTolerance());
 100     EXPECT_REAL_EQ_TOL(out[YY][XX], expected[YY][XX], defaultRealTolerance());
 101     EXPECT_REAL_EQ_TOL(out[YY][YY], expected[YY][YY], defaultRealTolerance());
 102     EXPECT_REAL_EQ_TOL(out[YY][ZZ], expected[YY][ZZ], defaultRealTolerance());
 103     EXPECT_REAL_EQ_TOL(out[ZZ][XX], expected[ZZ][XX], defaultRealTolerance());
 104     EXPECT_REAL_EQ_TOL(out[ZZ][YY], expected[ZZ][YY], defaultRealTolerance());
 105     EXPECT_REAL_EQ_TOL(out[ZZ][ZZ], expected[ZZ][ZZ], defaultRealTolerance());
 106 }
 107
 108 TEST(InvertBoxMatrixTest, IdentityIsImpotent)
 109 {
 110     matrix in = {{1, 0, 0}, {0, 1, 0}, {0, 0, 1}};
 111
 112     invertBoxMatrix(in, in);
 113
 114     EXPECT_REAL_EQ_TOL(in[XX][XX], in[XX][XX], defaultRealTolerance());
 115     EXPECT_REAL_EQ_TOL(in[XX][YY], in[XX][YY], defaultRealTolerance());
 116     EXPECT_REAL_EQ_TOL(in[XX][ZZ], in[XX][ZZ], defaultRealTolerance());
 117     EXPECT_REAL_EQ_TOL(in[YY][XX], in[YY][XX], defaultRealTolerance());
 118     EXPECT_REAL_EQ_TOL(in[YY][YY], in[YY][YY], defaultRealTolerance());
 119     EXPECT_REAL_EQ_TOL(in[YY][ZZ], in[YY][ZZ], defaultRealTolerance());
 120     EXPECT_REAL_EQ_TOL(in[ZZ][XX], in[ZZ][XX], defaultRealTolerance());
 121     EXPECT_REAL_EQ_TOL(in[ZZ][YY], in[ZZ][YY], defaultRealTolerance());
 122     EXPECT_REAL_EQ_TOL(in[ZZ][ZZ], in[ZZ][ZZ], defaultRealTolerance());
 123 }
 124
 125 TEST(InvertBoxMatrixTest, ComputesInverseInPlace)
 126 {
 127     matrix in       = {{1, 0, 0}, {-1, real(2.5), 0}, {10, -2, real(1.2)}};
 128     matrix expected = {{1, 0, 0},
 129                        {real(0.4), real(0.4), 0},
 130                        {real(-23.0/3.0), real(2.0/3.0), real(5.0/6.0)}};
 131
 132     invertBoxMatrix(in, in);
 133
 134     EXPECT_REAL_EQ_TOL(expected[XX][XX], in[XX][XX], defaultRealTolerance());
 135     EXPECT_REAL_EQ_TOL(expected[XX][YY], in[XX][YY], defaultRealTolerance());
 136     EXPECT_REAL_EQ_TOL(expected[XX][ZZ], in[XX][ZZ], defaultRealTolerance());
 137     EXPECT_REAL_EQ_TOL(expected[YY][XX], in[YY][XX], defaultRealTolerance());
 138     EXPECT_REAL_EQ_TOL(expected[YY][YY], in[YY][YY], defaultRealTolerance());
 139     EXPECT_REAL_EQ_TOL(expected[YY][ZZ], in[YY][ZZ], defaultRealTolerance());
 140     EXPECT_REAL_EQ_TOL(expected[ZZ][XX], in[ZZ][XX], defaultRealTolerance());
 141     EXPECT_REAL_EQ_TOL(expected[ZZ][YY], in[ZZ][YY], defaultRealTolerance());
 142     EXPECT_REAL_EQ_TOL(expected[ZZ][ZZ], in[ZZ][ZZ], defaultRealTolerance());
 143 }
 144
 145 } // namespace