src/gromacs/math/tests/densityfit.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Tests density fitting routines.
  38  *
  39  * \author Christian Blau <blau@kth.se>
  40  * \ingroup module_math
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "gromacs/math/densityfit.h"
  45
  46 #include <numeric>
  47
  48 #include <gtest/gtest.h>
  49
  50 #include "gromacs/math/multidimarray.h"
  51
  52 #include "testutils/testasserts.h"
  53 #include "testutils/testmatchers.h"
  54
  55 namespace gmx
  56 {
  57
  58 namespace test
  59 {
  60
  61 TEST(DensitySimilarityTest, InnerProductIsCorrect)
  62 {
  63     MultiDimArray<std::vector<float>, dynamicExtents3D> referenceDensity(3, 3, 3);
  64     std::iota(begin(referenceDensity), end(referenceDensity), 0);
  65
  66     DensitySimilarityMeasure measure(DensitySimilarityMeasureMethod::innerProduct, referenceDensity.asConstView());
  67
  68     MultiDimArray<std::vector<float>, dynamicExtents3D> comparedDensity(3, 3, 3);
  69     std::iota(begin(comparedDensity), end(comparedDensity), -18);
  70
  71     // 0*(-18) + 1*(-17) .. + 26 * 8 / Number elements
  72     const float expectedSimilarity = -117.0 / comparedDensity.asConstView().mapping().required_span_size();
  73     EXPECT_FLOAT_EQ(expectedSimilarity, measure.similarity(comparedDensity.asConstView()));
  74 }
  75
  76 TEST(DensitySimilarityTest, InnerProductGradientIsCorrect)
  77 {
  78     MultiDimArray<std::vector<float>, dynamicExtents3D> referenceDensity(3, 3, 3);
  79     std::iota(begin(referenceDensity), end(referenceDensity), 0);
  80
  81     DensitySimilarityMeasure measure(DensitySimilarityMeasureMethod::innerProduct, referenceDensity.asConstView());
  82
  83     MultiDimArray<std::vector<float>, dynamicExtents3D> comparedDensity(3, 3, 3);
  84     std::iota(begin(comparedDensity), end(comparedDensity), -18);
  85
  86     std::vector<float> expectedSimilarityGradient;
  87     std::copy(begin(referenceDensity), end(referenceDensity),
  88               std::back_inserter(expectedSimilarityGradient));
  89     for (auto &x : expectedSimilarityGradient)
  90     {
  91         x /= comparedDensity.asConstView().mapping().required_span_size();
  92     }
  93
  94     FloatingPointTolerance tolerance(defaultFloatTolerance());
  95
  96     // Need this conversion to vector of float, because Pointwise requires size()
  97     // member function not provided by basic_mdspan
  98     const auto         gradient = measure.gradient(comparedDensity.asConstView());
  99     std::vector<float> gradientAsVector;
 100     gradientAsVector.assign(gradient.data(), gradient.data() + gradient.mapping().required_span_size());
 101     EXPECT_THAT(expectedSimilarityGradient, Pointwise(FloatEq(tolerance), gradientAsVector));
 102 }
 103
 104 TEST(DensitySimilarityTest, GradientThrowsIfDensitiesDontMatch)
 105 {
 106     MultiDimArray<std::vector<float>, dynamicExtents3D> referenceDensity(3, 3, 3);
 107     DensitySimilarityMeasure measure(DensitySimilarityMeasureMethod::innerProduct, referenceDensity.asConstView());
 108
 109     MultiDimArray<std::vector<float>, dynamicExtents3D> comparedDensity(3, 3, 5);
 110     EXPECT_THROW(measure.gradient(comparedDensity.asConstView()), RangeError);
 111 }
 112
 113 TEST(DensitySimilarityTest, SimilarityThrowsIfDensitiesDontMatch)
 114 {
 115     MultiDimArray<std::vector<float>, dynamicExtents3D> referenceDensity(3, 3, 3);
 116     DensitySimilarityMeasure measure(DensitySimilarityMeasureMethod::innerProduct, referenceDensity.asConstView());
 117     MultiDimArray<std::vector<float>, dynamicExtents3D> comparedDensity(3, 3, 5);
 118     EXPECT_THROW(measure.similarity(comparedDensity.asConstView()), RangeError);
 119 }
 120
 121 TEST(DensitySimilarityTest, CopiedMeasureInnerProductIsCorrect)
 122 {
 123     MultiDimArray<std::vector<float>, dynamicExtents3D> referenceDensity(3, 3, 3);
 124     std::iota(begin(referenceDensity), end(referenceDensity), 0);
 125
 126     DensitySimilarityMeasure measure(DensitySimilarityMeasureMethod::innerProduct, referenceDensity.asConstView());
 127
 128     DensitySimilarityMeasure copiedMeasure = measure;
 129     MultiDimArray<std::vector<float>, dynamicExtents3D> comparedDensity(3, 3, 3);
 130     std::iota(begin(comparedDensity), end(comparedDensity), -18);
 131
 132     // 0*(-18) + 1*(-17) .. + 26 * 8 / Number elements
 133     const float expectedSimilarity = -117.0 / comparedDensity.asConstView().mapping().required_span_size();
 134     EXPECT_FLOAT_EQ(expectedSimilarity, copiedMeasure.similarity(comparedDensity.asConstView()));
 135 }
 136
 137
 138 } // namespace test
 139
 140 } // namespace gmx