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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
46 #include <gtest/gtest.h>
48 #include "gromacs/math/do_fit.h"
49 #include "gromacs/math/vec.h"
51 #include "testutils/testasserts.h"
57 using gmx::test::defaultRealTolerance;
58 class StructureSimilarityTest : public ::testing::Test
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();
71 TEST_F(StructureSimilarityTest, StructureComparedToSelfHasZeroRMSD)
73 EXPECT_REAL_EQ_TOL(0., rmsdev(c_nAtoms, m_, x1_, x1_), defaultRealTolerance());
76 TEST_F(StructureSimilarityTest, StructureComparedToSelfHasZeroRho)
78 EXPECT_REAL_EQ_TOL(0., rhodev(c_nAtoms, m_, x1_, x1_), defaultRealTolerance());
81 TEST_F(StructureSimilarityTest, YieldsCorrectRMSD)
83 EXPECT_REAL_EQ_TOL(sqrt(2.0), rmsdev(c_nAtoms, m_, x1_, x2_), defaultRealTolerance());
86 TEST_F(StructureSimilarityTest, YieldsCorrectRho)
88 EXPECT_REAL_EQ_TOL(2., rhodev(c_nAtoms, m_, x1_, x2_), defaultRealTolerance());
91 TEST_F(StructureSimilarityTest, YieldsCorrectRMSDWithIndex)
93 EXPECT_REAL_EQ_TOL(sqrt(2.0), rmsdev_ind(index_.size(), index_.data(), m_, x1_, x2_),
94 defaultRealTolerance());
97 TEST_F(StructureSimilarityTest, YieldsCorrectRhoWidthIndex)
99 EXPECT_REAL_EQ_TOL(2., rhodev_ind(index_.size(), index_.data(), m_, x1_, x2_), defaultRealTolerance());