src/gromacs/math/tests/dofit.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 <array>
  45
  46 #include <gtest/gtest.h>
  47
  48 #include "gromacs/math/do_fit.h"
  49 #include "gromacs/math/vec.h"
  50
  51 #include "testutils/testasserts.h"
  52
  53 namespace
  54 {
  55
  56 using gmx::RVec;
  57 using gmx::test::defaultRealTolerance;
  58 class StructureSimilarityTest : public ::testing::Test
  59 {
  60     protected:
  61         static constexpr int       c_nAtoms = 4;
  62         std::array<RVec, c_nAtoms> structureA_ {{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}, {0, 0, 0}}};
  63         std::array<RVec, c_nAtoms> structureB_ {{{0, 1, 0}, {0, 0, 1}, {1, 0, 0}, {0, 0, 0}}};
  64         std::array<real, c_nAtoms> masses_     {{1, 1, 1, 0}};
  65         std::array<int, 3>         index_      {{0, 1, 2}};
  66         rvec                     * x1_  = gmx::as_rvec_array(structureA_.data());
  67         rvec                     * x2_  = gmx::as_rvec_array(structureB_.data());
  68         real                     * m_   = masses_.data();
  69 };
  70
  71 TEST_F(StructureSimilarityTest, StructureComparedToSelfHasZeroRMSD)
  72 {
  73     EXPECT_REAL_EQ_TOL(0., rmsdev(c_nAtoms, m_, x1_, x1_), defaultRealTolerance());
  74 }
  75
  76 TEST_F(StructureSimilarityTest, StructureComparedToSelfHasZeroRho)
  77 {
  78     EXPECT_REAL_EQ_TOL(0., rhodev(c_nAtoms, m_, x1_, x1_), defaultRealTolerance());
  79 }
  80
  81 TEST_F(StructureSimilarityTest, YieldsCorrectRMSD)
  82 {
  83     EXPECT_REAL_EQ_TOL(sqrt(2.0), rmsdev(c_nAtoms, m_, x1_, x2_), defaultRealTolerance());
  84 }
  85
  86 TEST_F(StructureSimilarityTest, YieldsCorrectRho)
  87 {
  88     EXPECT_REAL_EQ_TOL(2., rhodev(c_nAtoms, m_, x1_, x2_), defaultRealTolerance());
  89 }
  90
  91 TEST_F(StructureSimilarityTest, YieldsCorrectRMSDWithIndex)
  92 {
  93     EXPECT_REAL_EQ_TOL(sqrt(2.0), rmsdev_ind(index_.size(), index_.data(), m_, x1_, x2_), defaultRealTolerance());
  94 }
  95
  96 TEST_F(StructureSimilarityTest, YieldsCorrectRhoWidthIndex)
  97 {
  98     EXPECT_REAL_EQ_TOL(2., rhodev_ind(index_.size(), index_.data(), m_, x1_, x2_), defaultRealTolerance());
  99 }
 100
 101 } // namespace