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37 * Tests structure similarity measures rmsd and size-independent rho factor.
39 * \author Christian Blau <cblau@gwdg.de>
40 * \ingroup module_math
44 #include "gromacs/math/coordinatetransformation.h"
48 #include <gmock/gmock.h>
49 #include <gtest/gtest.h>
51 #include "gromacs/utility/arrayref.h"
52 #include "gromacs/utility/real.h"
54 #include "testutils/testasserts.h"
55 #include "testutils/testmatchers.h"
63 using ::testing::Pointwise;
64 class TranslateAndScaleTest : public ::testing::Test
67 RVec identityScale_ = { 1, 1, 1 };
68 RVec identityTranslation_ = { 0, 0, 0 };
69 std::vector<RVec> testVectors_ = { { 0, 0, 0 },
76 class AffineTransformationTest : public ::testing::Test
79 std::vector<RVec> testVectors_ = { { 0, 0, 0 },
87 TEST_F(TranslateAndScaleTest, identityTransformation)
89 TranslateAndScale translateAndScale(identityScale_, identityTranslation_);
90 auto toBeTransformed = testVectors_;
91 translateAndScale(toBeTransformed);
92 EXPECT_THAT(testVectors_, Pointwise(RVecEq(defaultFloatTolerance()), toBeTransformed));
95 TEST_F(TranslateAndScaleTest, translationWithIdentityScaling)
97 TranslateAndScale translateAndScale(identityScale_, { 1, -1, 2 });
98 translateAndScale(testVectors_);
99 std::vector<RVec> expected = {
100 { 1, -1, 2 }, { 2, -1, 2 }, { 1, -2, 1 }, { 1e10 + 1, 1e1 - 1, 1e-2 + 2 }, { 4, -7, 4.5 }
102 EXPECT_THAT(expected, Pointwise(RVecEq(defaultFloatTolerance()), testVectors_));
105 TEST_F(TranslateAndScaleTest, scalingWithZeroTranslation)
107 TranslateAndScale translateAndScale({ -1e10, 2, 0 }, identityTranslation_);
108 translateAndScale(testVectors_);
109 std::vector<RVec> expected = {
110 { 0, 0, 0 }, { -1e10, 0, 0 }, { 0, -2, 0 }, { -1e20, 2e1, 0 }, { -3e10, -12, 0 }
112 EXPECT_THAT(expected, Pointwise(RVecEq(defaultFloatTolerance()), testVectors_));
115 TEST_F(TranslateAndScaleTest, translationAndScalingNonTrivial)
117 TranslateAndScale translateAndScale({ -1e10, 2, 0 }, { 1, -1, 2 });
118 translateAndScale(testVectors_);
119 std::vector<RVec> expected = {
120 { -1e+10, -2, 0 }, { -2e+10, -2, 0 }, { -1e+10, -4, 0 }, { -1e+20, 18, 0 }, { -4e+10, -14, 0 }
122 EXPECT_THAT(expected, Pointwise(RVecEq(defaultFloatTolerance()), testVectors_));
125 TEST_F(TranslateAndScaleTest, translationAndScalingNonTrivialSingeVector)
127 TranslateAndScale translateAndScale({ -1e10, 2, 0 }, { 1, -1, 2 });
129 translateAndScale(&test);
131 EXPECT_REAL_EQ(-1e+10, test[XX]);
132 EXPECT_REAL_EQ(-2, test[YY]);
133 EXPECT_REAL_EQ(0, test[ZZ]);
136 TEST_F(TranslateAndScaleTest, scalingIdentity)
138 ScaleCoordinates scale(identityScale_);
139 auto expected = testVectors_;
141 EXPECT_THAT(expected, Pointwise(RVecEq(defaultFloatTolerance()), testVectors_));
144 TEST_F(TranslateAndScaleTest, scalingNonTrivial)
146 ScaleCoordinates scale({ -100, 0.1, 0 });
147 std::vector<RVec> expected = {
148 { 0, 0, 0 }, { -100, 0, 0 }, { 0, -0.1, 0 }, { -1e12, 1e0, 0 }, { -300, -0.6, 0 }
151 EXPECT_THAT(expected, Pointwise(RVecEq(defaultFloatTolerance()), testVectors_));
154 TEST_F(TranslateAndScaleTest, scalingNonTrivialSingleVector)
156 ScaleCoordinates scale({ -100, 0.1, 0 });
157 RVec test(3, -6, 2.5);
160 EXPECT_REAL_EQ(-300, test[XX]);
161 EXPECT_REAL_EQ(-0.6, test[YY]);
162 EXPECT_REAL_EQ(0, test[ZZ]);
166 TEST_F(TranslateAndScaleTest, scalingInverseNoZero)
168 ScaleCoordinates scale({ -100, 0.1, 3 });
169 auto expected = testVectors_;
171 scale.inverseIgnoringZeroScale(testVectors_);
172 EXPECT_THAT(expected, Pointwise(RVecEq(defaultFloatTolerance()), testVectors_));
175 TEST_F(TranslateAndScaleTest, scalingInverseWithOneScaleDimensionZero)
177 ScaleCoordinates scale({ -100, 0.1, 0 });
178 std::vector<RVec> expected = { { 0, 0, 0 }, { 1, 0, 0 }, { 0, -1, 0 }, { 1e10, 1e1, 0 }, { 3, -6, 0 } };
180 scale.inverseIgnoringZeroScale(testVectors_);
181 EXPECT_THAT(expected, Pointwise(RVecEq(defaultFloatTolerance()), testVectors_));
184 TEST_F(TranslateAndScaleTest, scalingInverseWithOneScaleDimensionZeroSingleVector)
186 ScaleCoordinates scale({ -100, 0.1, 0 });
187 RVec test(3, -6, 2.5);
190 scale.inverseIgnoringZeroScale(&test);
192 EXPECT_REAL_EQ(3, test[XX]);
193 EXPECT_REAL_EQ(-6, test[YY]);
194 EXPECT_REAL_EQ(0, test[ZZ]);
197 TEST_F(AffineTransformationTest, identityTransformYieldsSameVectors)
199 const AffineTransformation identityTransformation(identityMatrix<real, 3>(), { 0, 0, 0 });
200 for (const auto& vector : testVectors_)
202 RVec vectorTransformed = vector;
203 identityTransformation(&vectorTransformed);
204 EXPECT_REAL_EQ(vector[XX], vectorTransformed[XX]);
205 EXPECT_REAL_EQ(vector[YY], vectorTransformed[YY]);
206 EXPECT_REAL_EQ(vector[ZZ], vectorTransformed[ZZ]);
210 TEST_F(AffineTransformationTest, applyTransformationToVectors)
212 const Matrix3x3 transformMatrix({ 0.1, 1, 0.1, 0.4, 1, 0.6, 0.7, 0.8, 0.9 });
213 const RVec transformVector = { 1, -1e5, 1e4 };
215 const AffineTransformation affineTransformation(transformMatrix, transformVector);
217 const std::vector<RVec> expectedResult = { { 1, -100'000, 10'000 },
218 { 1.1, -99999.6, 10000.7 },
219 { -0.1, -100'002, 9998.3 },
220 { 1e9, 3.9999e9, 7.00001e9 },
221 { -4.45, -100'003, 9'999.5 } };
223 auto expected = expectedResult.begin();
224 for (const auto& vector : testVectors_)
226 RVec vectorTransformed = vector;
227 affineTransformation(&vectorTransformed);
228 // need relaxed tolerance here, due to the number of operations involved
229 EXPECT_REAL_EQ_TOL((*expected)[XX],
230 vectorTransformed[XX],
231 relativeToleranceAsFloatingPoint((*expected)[XX], 1e-5));
232 EXPECT_REAL_EQ_TOL((*expected)[YY],
233 vectorTransformed[YY],
234 relativeToleranceAsFloatingPoint((*expected)[YY], 1e-5));
235 EXPECT_REAL_EQ_TOL((*expected)[ZZ],
236 vectorTransformed[ZZ],
237 relativeToleranceAsFloatingPoint((*expected)[ZZ], 1e-5));