src/gromacs/math/tests/coordinatetransformation.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Tests structure similarity measures rmsd and size-independent rho factor.
  38  *
  39  * \author Christian Blau <cblau@gwdg.de>
  40  * \ingroup module_math
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "gromacs/math/coordinatetransformation.h"
  45
  46 #include <array>
  47
  48 #include <gmock/gmock.h>
  49 #include <gtest/gtest.h>
  50
  51 #include "testutils/testasserts.h"
  52 #include "testutils/testmatchers.h"
  53
  54 namespace gmx
  55 {
  56
  57 namespace test
  58 {
  59
  60 using ::testing::Pointwise;
  61 class TranslateAndScaleTest : public ::testing::Test
  62 {
  63     protected:
  64         RVec              identityScale_       = {1, 1, 1};
  65         RVec              identityTranslation_ = {0, 0, 0};
  66         std::vector<RVec> testVectors_         = {{0, 0, 0}, {1, 0, 0}, {0, -1, -1}, {1e10, 1e1, 1e-2}, {3, -6, 2.5}};
  67
  68 };
  69
  70 TEST_F(TranslateAndScaleTest, identityTransformation)
  71 {
  72     TranslateAndScale translateAndScale(identityScale_, identityTranslation_);
  73     auto              toBeTransformed = testVectors_;
  74     translateAndScale(toBeTransformed);
  75     EXPECT_THAT(testVectors_, Pointwise(RVecEq(defaultFloatTolerance()), toBeTransformed));
  76 }
  77
  78 TEST_F(TranslateAndScaleTest, translationWithIdentityScaling)
  79 {
  80     TranslateAndScale          translateAndScale(identityScale_, {1, -1, 2});
  81     translateAndScale(testVectors_);
  82     std::vector<RVec>          expected = { {1, -1, 2}, {2, -1, 2}, {1, -2, 1}, {1e10+1, 1e1-1, 1e-2+2}, { 4, -7, 4.5 } };
  83     EXPECT_THAT(expected, Pointwise(RVecEq(defaultFloatTolerance()), testVectors_));
  84 }
  85
  86 TEST_F(TranslateAndScaleTest, scalingWithZeroTranslation)
  87 {
  88     TranslateAndScale          translateAndScale({-1e10, 2, 0}, identityTranslation_);
  89     translateAndScale(testVectors_);
  90     std::vector<RVec>          expected = {{0, 0, 0}, {-1e10, 0, 0}, {0, -2, 0}, {-1e20, 2e1, 0}, {-3e10, -12, 0}};
  91     EXPECT_THAT(expected, Pointwise(RVecEq(defaultFloatTolerance()), testVectors_));
  92 }
  93
  94 TEST_F(TranslateAndScaleTest, translationAndScalingNonTrivial)
  95 {
  96     TranslateAndScale translateAndScale({-1e10, 2, 0}, {1, -1, 2});
  97     translateAndScale(testVectors_);
  98     std::vector<RVec> expected = {{-1e+10, -2, 0}, {-2e+10, -2, 0}, {-1e+10, -4, 0}, {-1e+20, 18, 0}, {-4e+10, -14, 0}};
  99     EXPECT_THAT(expected, Pointwise(RVecEq(defaultFloatTolerance()), testVectors_));
 100 }
 101
 102 TEST_F(TranslateAndScaleTest, scalingIdentity)
 103 {
 104     ScaleCoordinates scale(identityScale_);
 105     auto             expected = testVectors_;
 106     scale(testVectors_);
 107     EXPECT_THAT(expected, Pointwise(RVecEq(defaultFloatTolerance()), testVectors_));
 108 }
 109
 110 TEST_F(TranslateAndScaleTest, scalingNonTrivial)
 111 {
 112     ScaleCoordinates  scale({-100, 0.1, 0});
 113     std::vector<RVec> expected = {{0, 0, 0}, {-100, 0, 0}, {0, -0.1, 0}, {-1e12, 1e0, 0}, {-300, -0.6, 0}};
 114     scale(testVectors_);
 115     EXPECT_THAT(expected, Pointwise(RVecEq(defaultFloatTolerance()), testVectors_));
 116 }
 117
 118 TEST_F(TranslateAndScaleTest, scalingInverseNoZero)
 119 {
 120     ScaleCoordinates scale({-100, 0.1, 3});
 121     auto             expected = testVectors_;
 122     scale(testVectors_);
 123     scale.inverseIgnoringZeroScale(testVectors_);
 124     EXPECT_THAT(expected, Pointwise(RVecEq(defaultFloatTolerance()), testVectors_));
 125 }
 126
 127 TEST_F(TranslateAndScaleTest, scalingInverseWithOneScaleDimensionZero)
 128 {
 129     ScaleCoordinates  scale({-100, 0.1, 0});
 130     std::vector<RVec> expected = {{0, 0, 0}, {1, 0, 0}, {0, -1, 0}, {1e10, 1e1, 0}, {3, -6, 0}};
 131     scale(testVectors_);
 132     scale.inverseIgnoringZeroScale(testVectors_);
 133     EXPECT_THAT(expected, Pointwise(RVecEq(defaultFloatTolerance()), testVectors_));
 134 }
 135
 136 } // namespace test
 137 } // namespace gmx