From f7a939dec214b17f3075ddef09d7d158a6e480ec Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 16 Sep 2020 10:25:03 -0400 Subject: [PATCH] update atom_style tester for new jacobi implementation --- unittest/formats/test_atom_styles.cpp | 2156 +++++++++++++------------ 1 file changed, 1079 insertions(+), 1077 deletions(-) diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 12171ae1d3..44d2c316e4 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -28,8 +28,8 @@ #include #include #include -#include #include +#include #if !defined(_FORTIFY_SOURCE) || (_FORTIFY_SOURCE == 0) #if defined(__INTEL_COMPILER) @@ -54,6 +54,8 @@ using LAMMPS_NS::utils::split_words; // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; +const double EPSILON=1.0e-14; + namespace LAMMPS_NS { using ::testing::Eq; @@ -351,33 +353,33 @@ TEST_F(AtomStyleTest, atomic) auto x = lmp->atom->x; auto v = lmp->atom->v; auto tag = lmp->atom->tag; - ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14); + EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); - ASSERT_NEAR(lmp->atom->mass[1], 4.0, 1.0e-14); - ASSERT_NEAR(lmp->atom->mass[2], 2.4, 1.0e-14); + EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON); + EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON); ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); @@ -406,21 +408,21 @@ TEST_F(AtomStyleTest, atomic) x = lmp->atom->x; v = lmp->atom->v; - ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14); + EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); - ASSERT_NEAR(lmp->atom->mass[1], 4.0, 1.0e-14); - ASSERT_NEAR(lmp->atom->mass[2], 2.4, 1.0e-14); + EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON); + EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON); ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); @@ -439,54 +441,54 @@ TEST_F(AtomStyleTest, atomic) ASSERT_EQ(lmp->atom->map_tag_max, 16); x = lmp->atom->x; tag = lmp->atom->tag; - ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][0], 6.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][0], 10.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][1], 10.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][1], 10.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(7)][0], 6.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(7)][1], 10.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(7)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(8)][0], 10.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(8)][1], 10.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(8)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(9)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(9)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(9)][2], 8.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(10)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(10)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(10)][2], 7.9, 1.0e-14); - ASSERT_NEAR(x[GETIDX(11)][0], 6.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(11)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(11)][2], 8.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(12)][0], 10.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(12)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(12)][2], 7.9, 1.0e-14); - ASSERT_NEAR(x[GETIDX(13)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(13)][1], 10.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(13)][2], 8.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(14)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(14)][1], 10.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(14)][2], 7.9, 1.0e-14); - ASSERT_NEAR(x[GETIDX(15)][0], 6.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(15)][1], 10.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(15)][2], 8.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(16)][0], 10.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(16)][1], 10.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(16)][2], 7.9, 1.0e-14); + EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][0], 6.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][0], 10.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][1], 10.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][1], 10.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(7)][0], 6.0, EPSILON); + EXPECT_NEAR(x[GETIDX(7)][1], 10.0, EPSILON); + EXPECT_NEAR(x[GETIDX(7)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(8)][0], 10.0, EPSILON); + EXPECT_NEAR(x[GETIDX(8)][1], 10.0, EPSILON); + EXPECT_NEAR(x[GETIDX(8)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(9)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(9)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(9)][2], 8.1, EPSILON); + EXPECT_NEAR(x[GETIDX(10)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(10)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(10)][2], 7.9, EPSILON); + EXPECT_NEAR(x[GETIDX(11)][0], 6.0, EPSILON); + EXPECT_NEAR(x[GETIDX(11)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(11)][2], 8.1, EPSILON); + EXPECT_NEAR(x[GETIDX(12)][0], 10.0, EPSILON); + EXPECT_NEAR(x[GETIDX(12)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(12)][2], 7.9, EPSILON); + EXPECT_NEAR(x[GETIDX(13)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(13)][1], 10.0, EPSILON); + EXPECT_NEAR(x[GETIDX(13)][2], 8.1, EPSILON); + EXPECT_NEAR(x[GETIDX(14)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(14)][1], 10.0, EPSILON); + EXPECT_NEAR(x[GETIDX(14)][2], 7.9, EPSILON); + EXPECT_NEAR(x[GETIDX(15)][0], 6.0, EPSILON); + EXPECT_NEAR(x[GETIDX(15)][1], 10.0, EPSILON); + EXPECT_NEAR(x[GETIDX(15)][2], 8.1, EPSILON); + EXPECT_NEAR(x[GETIDX(16)][0], 10.0, EPSILON); + EXPECT_NEAR(x[GETIDX(16)][1], 10.0, EPSILON); + EXPECT_NEAR(x[GETIDX(16)][2], 7.9, EPSILON); } TEST_F(AtomStyleTest, charge) @@ -737,37 +739,37 @@ TEST_F(AtomStyleTest, charge) auto x = lmp->atom->x; auto v = lmp->atom->v; auto q = lmp->atom->q; - ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14); - ASSERT_NEAR(q[GETIDX(1)], -0.5, 1.0e-14); - ASSERT_NEAR(q[GETIDX(2)], 0.5, 1.0e-14); - ASSERT_NEAR(q[GETIDX(3)], -1.0, 1.0e-14); - ASSERT_NEAR(q[GETIDX(4)], 1.0, 1.0e-14); + EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); + EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON); + EXPECT_NEAR(q[GETIDX(2)], 0.5, EPSILON); + EXPECT_NEAR(q[GETIDX(3)], -1.0, EPSILON); + EXPECT_NEAR(q[GETIDX(4)], 1.0, EPSILON); - ASSERT_NEAR(lmp->atom->mass[1], 4.0, 1.0e-14); - ASSERT_NEAR(lmp->atom->mass[2], 2.4, 1.0e-14); + EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON); + EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON); ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); @@ -777,7 +779,7 @@ TEST_F(AtomStyleTest, charge) lmp->input->one("delete_atoms group two compress no"); lmp->input->one("write_restart test_atom_styles.restart"); lmp->input->one("clear"); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); lmp->input->one("read_restart test_atom_styles.restart"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge")); @@ -795,23 +797,23 @@ TEST_F(AtomStyleTest, charge) x = lmp->atom->x; v = lmp->atom->v; q = lmp->atom->q; - ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14); - ASSERT_NEAR(q[GETIDX(1)], -0.5, 1.0e-14); - ASSERT_NEAR(q[GETIDX(3)], -1.0, 1.0e-14); + EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON); + EXPECT_NEAR(q[GETIDX(3)], -1.0, EPSILON); - ASSERT_NEAR(lmp->atom->mass[1], 4.0, 1.0e-14); - ASSERT_NEAR(lmp->atom->mass[2], 2.4, 1.0e-14); + EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON); + EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON); ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); @@ -822,22 +824,22 @@ TEST_F(AtomStyleTest, charge) if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->map_tag_max, 16); q = lmp->atom->q; - ASSERT_NEAR(q[GETIDX(1)], -0.5, 1.0e-14); - ASSERT_NEAR(q[GETIDX(2)], -1.0, 1.0e-14); - ASSERT_NEAR(q[GETIDX(3)], -0.5, 1.0e-14); - ASSERT_NEAR(q[GETIDX(4)], -1.0, 1.0e-14); - ASSERT_NEAR(q[GETIDX(5)], -0.5, 1.0e-14); - ASSERT_NEAR(q[GETIDX(6)], -1.0, 1.0e-14); - ASSERT_NEAR(q[GETIDX(7)], -0.5, 1.0e-14); - ASSERT_NEAR(q[GETIDX(8)], -1.0, 1.0e-14); - ASSERT_NEAR(q[GETIDX(9)], -0.5, 1.0e-14); - ASSERT_NEAR(q[GETIDX(10)], -1.0, 1.0e-14); - ASSERT_NEAR(q[GETIDX(11)], -0.5, 1.0e-14); - ASSERT_NEAR(q[GETIDX(12)], -1.0, 1.0e-14); - ASSERT_NEAR(q[GETIDX(13)], -0.5, 1.0e-14); - ASSERT_NEAR(q[GETIDX(14)], -1.0, 1.0e-14); - ASSERT_NEAR(q[GETIDX(15)], -0.5, 1.0e-14); - ASSERT_NEAR(q[GETIDX(16)], -1.0, 1.0e-14); + EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON); + EXPECT_NEAR(q[GETIDX(2)], -1.0, EPSILON); + EXPECT_NEAR(q[GETIDX(3)], -0.5, EPSILON); + EXPECT_NEAR(q[GETIDX(4)], -1.0, EPSILON); + EXPECT_NEAR(q[GETIDX(5)], -0.5, EPSILON); + EXPECT_NEAR(q[GETIDX(6)], -1.0, EPSILON); + EXPECT_NEAR(q[GETIDX(7)], -0.5, EPSILON); + EXPECT_NEAR(q[GETIDX(8)], -1.0, EPSILON); + EXPECT_NEAR(q[GETIDX(9)], -0.5, EPSILON); + EXPECT_NEAR(q[GETIDX(10)], -1.0, EPSILON); + EXPECT_NEAR(q[GETIDX(11)], -0.5, EPSILON); + EXPECT_NEAR(q[GETIDX(12)], -1.0, EPSILON); + EXPECT_NEAR(q[GETIDX(13)], -0.5, EPSILON); + EXPECT_NEAR(q[GETIDX(14)], -1.0, EPSILON); + EXPECT_NEAR(q[GETIDX(15)], -0.5, EPSILON); + EXPECT_NEAR(q[GETIDX(16)], -1.0, EPSILON); } TEST_F(AtomStyleTest, sphere) @@ -1094,46 +1096,46 @@ TEST_F(AtomStyleTest, sphere) auto v = lmp->atom->v; auto rmass = lmp->atom->rmass; auto omega = lmp->atom->omega; - ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(1)], 4.0, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(2)], 4.0, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(4)], 2.4, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(1)][0], -0.5, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(1)][1], 0.1, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(1)][2], 0.1, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(2)][0], 0.5, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(2)][1], -0.1, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(2)][2], -0.1, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(3)][0], -1.0, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(3)][1], 0.0, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(3)][2], 0.0, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(4)][0], 0.0, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(4)][1], 1.0, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(4)][2], 0.0, 1.0e-14); + EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); + EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON); + EXPECT_NEAR(rmass[GETIDX(2)], 4.0, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); + EXPECT_NEAR(omega[GETIDX(1)][0], -0.5, EPSILON); + EXPECT_NEAR(omega[GETIDX(1)][1], 0.1, EPSILON); + EXPECT_NEAR(omega[GETIDX(1)][2], 0.1, EPSILON); + EXPECT_NEAR(omega[GETIDX(2)][0], 0.5, EPSILON); + EXPECT_NEAR(omega[GETIDX(2)][1], -0.1, EPSILON); + EXPECT_NEAR(omega[GETIDX(2)][2], -0.1, EPSILON); + EXPECT_NEAR(omega[GETIDX(3)][0], -1.0, EPSILON); + EXPECT_NEAR(omega[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(omega[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(omega[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(omega[GETIDX(4)][1], 1.0, EPSILON); + EXPECT_NEAR(omega[GETIDX(4)][2], 0.0, EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("pair_coeff * *"); @@ -1141,7 +1143,7 @@ TEST_F(AtomStyleTest, sphere) lmp->input->one("delete_atoms group two compress no"); lmp->input->one("write_restart test_atom_styles.restart"); lmp->input->one("clear"); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); lmp->input->one("read_restart test_atom_styles.restart"); lmp->input->one("replicate 1 1 2"); lmp->input->one("reset_atom_ids"); @@ -1160,22 +1162,22 @@ TEST_F(AtomStyleTest, sphere) rmass = lmp->atom->rmass; omega = lmp->atom->omega; - ASSERT_NEAR(rmass[GETIDX(1)], 4.0, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(2)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(3)], 4.0, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(4)], 2.4, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(1)][0], -0.5, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(1)][1], 0.1, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(1)][2], 0.1, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(2)][0], -1.0, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(2)][1], 0.0, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(2)][2], 0.0, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(3)][0], -0.5, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(3)][1], 0.1, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(3)][2], 0.1, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(4)][0], -1.0, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(4)][1], 0.0, 1.0e-14); - ASSERT_NEAR(omega[GETIDX(4)][2], 0.0, 1.0e-14); + EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON); + EXPECT_NEAR(rmass[GETIDX(2)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 4.0, EPSILON); + EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); + EXPECT_NEAR(omega[GETIDX(1)][0], -0.5, EPSILON); + EXPECT_NEAR(omega[GETIDX(1)][1], 0.1, EPSILON); + EXPECT_NEAR(omega[GETIDX(1)][2], 0.1, EPSILON); + EXPECT_NEAR(omega[GETIDX(2)][0], -1.0, EPSILON); + EXPECT_NEAR(omega[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(omega[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(omega[GETIDX(3)][0], -0.5, EPSILON); + EXPECT_NEAR(omega[GETIDX(3)][1], 0.1, EPSILON); + EXPECT_NEAR(omega[GETIDX(3)][2], 0.1, EPSILON); + EXPECT_NEAR(omega[GETIDX(4)][0], -1.0, EPSILON); + EXPECT_NEAR(omega[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(omega[GETIDX(4)][2], 0.0, EPSILON); } TEST_F(AtomStyleTest, ellipsoid) @@ -1454,42 +1456,42 @@ TEST_F(AtomStyleTest, ellipsoid) auto rmass = lmp->atom->rmass; auto avec = (AtomVecEllipsoid *)lmp->atom->avec; auto bonus = avec->bonus; - ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][2], -2.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][2], 2.1, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][2], 0.0, 1.0e-14); + EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 1); ASSERT_EQ(type[GETIDX(3)], 2); @@ -1502,41 +1504,41 @@ TEST_F(AtomStyleTest, ellipsoid) ASSERT_EQ(ellipsoid[GETIDX(4)], 3); ASSERT_EQ(ellipsoid[GETIDX(5)], -1); ASSERT_EQ(ellipsoid[GETIDX(6)], -1); - ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(2)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(4)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14); + EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); - ASSERT_NEAR(bonus[0].shape[0], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[0].shape[1], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[0].shape[2], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[0], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[1], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[2], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[0], 1.5, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[1], 0.4, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[2], 0.55, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[0], 1.5, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[1], 0.4, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[2], 0.55, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[0], sqrt(0.5), 1.0e-14); - ASSERT_NEAR(bonus[1].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[2], sqrt(0.5), 1.0e-14); - ASSERT_NEAR(bonus[1].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[0], 0.9351131265310294, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[1], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[3], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[0], sqrt(0.5), 1.0e-14); - ASSERT_NEAR(bonus[3].quat[1], sqrt(5.0 / 30.0), 1.0e-14); - ASSERT_NEAR(bonus[3].quat[2], sqrt(5.0 / 30.0), 1.0e-14); - ASSERT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), 1.0e-14); + EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON); + EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON); + EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON); + EXPECT_NEAR(bonus[1].shape[0], 0.5, EPSILON); + EXPECT_NEAR(bonus[1].shape[1], 0.5, EPSILON); + EXPECT_NEAR(bonus[1].shape[2], 0.5, EPSILON); + EXPECT_NEAR(bonus[2].shape[0], 1.5, EPSILON); + EXPECT_NEAR(bonus[2].shape[1], 0.4, EPSILON); + EXPECT_NEAR(bonus[2].shape[2], 0.55, EPSILON); + EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON); + EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON); + EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON); + EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[0], sqrt(0.5), EPSILON); + EXPECT_NEAR(bonus[1].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[2], sqrt(0.5), EPSILON); + EXPECT_NEAR(bonus[1].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[0], 0.9351131265310294, EPSILON); + EXPECT_NEAR(bonus[2].quat[1], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[3], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[3].quat[0], sqrt(0.5), EPSILON); + EXPECT_NEAR(bonus[3].quat[1], sqrt(5.0 / 30.0), EPSILON); + EXPECT_NEAR(bonus[3].quat[2], sqrt(5.0 / 30.0), EPSILON); + EXPECT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("group two id 2:4:2"); @@ -1581,43 +1583,43 @@ TEST_F(AtomStyleTest, ellipsoid) ASSERT_EQ(ellipsoid[GETIDX(9)], 3); ASSERT_EQ(ellipsoid[GETIDX(11)], -1); ASSERT_EQ(ellipsoid[GETIDX(12)], -1); - ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(7)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(9)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(11)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(12)], 4.4, 1.0e-14); + EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(7)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(9)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(11)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(12)], 4.4, EPSILON); - ASSERT_NEAR(bonus[0].shape[0], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[0].shape[1], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[0].shape[2], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[0], 1.5, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[1], 0.4, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[2], 0.55, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[0], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[1], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[2], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[0], 1.5, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[1], 0.4, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[2], 0.55, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[0], 0.9351131265310294, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[1], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[3], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[0], 1.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[0], 0.9351131265310294, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[1], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[3], 0.25056280708573159, 1.0e-14); + EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON); + EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON); + EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON); + EXPECT_NEAR(bonus[1].shape[0], 1.5, EPSILON); + EXPECT_NEAR(bonus[1].shape[1], 0.4, EPSILON); + EXPECT_NEAR(bonus[1].shape[2], 0.55, EPSILON); + EXPECT_NEAR(bonus[2].shape[0], 0.5, EPSILON); + EXPECT_NEAR(bonus[2].shape[1], 0.5, EPSILON); + EXPECT_NEAR(bonus[2].shape[2], 0.5, EPSILON); + EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON); + EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON); + EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON); + EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[0], 0.9351131265310294, EPSILON); + EXPECT_NEAR(bonus[1].quat[1], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[1].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[3], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[2].quat[0], 1.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[3].quat[0], 0.9351131265310294, EPSILON); + EXPECT_NEAR(bonus[3].quat[1], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[3].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("reset_atom_ids"); @@ -1646,43 +1648,43 @@ TEST_F(AtomStyleTest, ellipsoid) ASSERT_EQ(ellipsoid[GETIDX(6)], -1); ASSERT_EQ(ellipsoid[GETIDX(7)], 3); ASSERT_EQ(ellipsoid[GETIDX(8)], -1); - ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(2)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(4)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(5)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(7)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(8)], 4.4, 1.0e-14); + EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(2)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(4)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(5)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(7)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(8)], 4.4, EPSILON); - ASSERT_NEAR(bonus[0].shape[0], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[0].shape[1], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[0].shape[2], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[0], 1.5, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[1], 0.4, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[2], 0.55, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[0], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[1], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[2], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[0], 1.5, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[1], 0.4, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[2], 0.55, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[0], 0.9351131265310294, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[1], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[3], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[0], 1.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[0], 0.9351131265310294, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[1], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[3], 0.25056280708573159, 1.0e-14); + EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON); + EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON); + EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON); + EXPECT_NEAR(bonus[1].shape[0], 1.5, EPSILON); + EXPECT_NEAR(bonus[1].shape[1], 0.4, EPSILON); + EXPECT_NEAR(bonus[1].shape[2], 0.55, EPSILON); + EXPECT_NEAR(bonus[2].shape[0], 0.5, EPSILON); + EXPECT_NEAR(bonus[2].shape[1], 0.5, EPSILON); + EXPECT_NEAR(bonus[2].shape[2], 0.5, EPSILON); + EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON); + EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON); + EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON); + EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[0], 0.9351131265310294, EPSILON); + EXPECT_NEAR(bonus[1].quat[1], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[1].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[3], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[2].quat[0], 1.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[3].quat[0], 0.9351131265310294, EPSILON); + EXPECT_NEAR(bonus[3].quat[1], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[3].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON); } TEST_F(AtomStyleTest, line) @@ -1950,42 +1952,42 @@ TEST_F(AtomStyleTest, line) auto rmass = lmp->atom->rmass; auto avec = (AtomVecLine *)lmp->atom->avec; auto bonus = avec->bonus; - ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][2], 0.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][2], 0.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][2], 0.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][2], 0.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][0], 3.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][1], 0.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][2], 0.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][0], 0.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][1], -3.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][2], 0.0, 1.0e-14); + EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][2], 0.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][0], 3.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][1], 0.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][2], 0.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][0], 0.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][1], -3.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 1); ASSERT_EQ(type[GETIDX(3)], 2); @@ -1998,21 +2000,21 @@ TEST_F(AtomStyleTest, line) ASSERT_EQ(line[GETIDX(4)], 3); ASSERT_EQ(line[GETIDX(5)], -1); ASSERT_EQ(line[GETIDX(6)], -1); - ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(2)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(4)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14); + EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); - ASSERT_NEAR(bonus[0].length, 2.0, 1.0e-14); - ASSERT_NEAR(bonus[0].theta, 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].length, 2.0, 1.0e-14); - ASSERT_NEAR(bonus[1].theta, MathConst::MY_PI * 0.5, 1.0e-14); - ASSERT_NEAR(bonus[2].length, 3.0, 1.0e-14); - ASSERT_NEAR(bonus[2].theta, MathConst::MY_PI / 6.0, 1.0e-14); - ASSERT_NEAR(bonus[3].length, 3.0, 1.0e-14); - ASSERT_NEAR(bonus[3].theta, MathConst::MY_PI / 3.0, 1.0e-14); + EXPECT_NEAR(bonus[0].length, 2.0, EPSILON); + EXPECT_NEAR(bonus[0].theta, 0.0, EPSILON); + EXPECT_NEAR(bonus[1].length, 2.0, EPSILON); + EXPECT_NEAR(bonus[1].theta, MathConst::MY_PI * 0.5, EPSILON); + EXPECT_NEAR(bonus[2].length, 3.0, EPSILON); + EXPECT_NEAR(bonus[2].theta, MathConst::MY_PI / 6.0, EPSILON); + EXPECT_NEAR(bonus[3].length, 3.0, EPSILON); + EXPECT_NEAR(bonus[3].theta, MathConst::MY_PI / 3.0, EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("pair_coeff * *"); @@ -2059,23 +2061,23 @@ TEST_F(AtomStyleTest, line) ASSERT_EQ(line[GETIDX(9)], 3); ASSERT_EQ(line[GETIDX(11)], -1); ASSERT_EQ(line[GETIDX(12)], -1); - ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(7)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(9)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(11)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(12)], 4.4, 1.0e-14); + EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(7)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(9)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(11)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(12)], 4.4, EPSILON); - ASSERT_NEAR(bonus[0].length, 2.0, 1.0e-14); - ASSERT_NEAR(bonus[0].theta, 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].length, 3.0, 1.0e-14); - ASSERT_NEAR(bonus[1].theta, MathConst::MY_PI / 6.0, 1.0e-14); - ASSERT_NEAR(bonus[2].length, 2.0, 1.0e-14); - ASSERT_NEAR(bonus[2].theta, 0.0, 1.0e-14); - ASSERT_NEAR(bonus[3].length, 3.0, 1.0e-14); - ASSERT_NEAR(bonus[3].theta, MathConst::MY_PI / 6.0, 1.0e-14); + EXPECT_NEAR(bonus[0].length, 2.0, EPSILON); + EXPECT_NEAR(bonus[0].theta, 0.0, EPSILON); + EXPECT_NEAR(bonus[1].length, 3.0, EPSILON); + EXPECT_NEAR(bonus[1].theta, MathConst::MY_PI / 6.0, EPSILON); + EXPECT_NEAR(bonus[2].length, 2.0, EPSILON); + EXPECT_NEAR(bonus[2].theta, 0.0, EPSILON); + EXPECT_NEAR(bonus[3].length, 3.0, EPSILON); + EXPECT_NEAR(bonus[3].theta, MathConst::MY_PI / 6.0, EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("reset_atom_ids"); @@ -2104,23 +2106,23 @@ TEST_F(AtomStyleTest, line) ASSERT_EQ(line[GETIDX(6)], -1); ASSERT_EQ(line[GETIDX(7)], 3); ASSERT_EQ(line[GETIDX(8)], -1); - ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(2)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(4)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(5)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(7)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(8)], 4.4, 1.0e-14); + EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(2)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(4)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(5)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(7)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(8)], 4.4, EPSILON); - ASSERT_NEAR(bonus[0].length, 2.0, 1.0e-14); - ASSERT_NEAR(bonus[0].theta, 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].length, 3.0, 1.0e-14); - ASSERT_NEAR(bonus[1].theta, MathConst::MY_PI / 6.0, 1.0e-14); - ASSERT_NEAR(bonus[2].length, 2.0, 1.0e-14); - ASSERT_NEAR(bonus[2].theta, 0.0, 1.0e-14); - ASSERT_NEAR(bonus[3].length, 3.0, 1.0e-14); - ASSERT_NEAR(bonus[3].theta, MathConst::MY_PI / 6.0, 1.0e-14); + EXPECT_NEAR(bonus[0].length, 2.0, EPSILON); + EXPECT_NEAR(bonus[0].theta, 0.0, EPSILON); + EXPECT_NEAR(bonus[1].length, 3.0, EPSILON); + EXPECT_NEAR(bonus[1].theta, MathConst::MY_PI / 6.0, EPSILON); + EXPECT_NEAR(bonus[2].length, 2.0, EPSILON); + EXPECT_NEAR(bonus[2].theta, 0.0, EPSILON); + EXPECT_NEAR(bonus[3].length, 3.0, EPSILON); + EXPECT_NEAR(bonus[3].theta, MathConst::MY_PI / 6.0, EPSILON); } TEST_F(AtomStyleTest, tri) @@ -2400,42 +2402,42 @@ TEST_F(AtomStyleTest, tri) auto radius = lmp->atom->radius; auto avec = (AtomVecTri *)lmp->atom->avec; auto bonus = avec->bonus; - ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][2], -2.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][2], 2.1, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][2], 0.0, 1.0e-14); + EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 1); ASSERT_EQ(type[GETIDX(3)], 2); @@ -2448,83 +2450,83 @@ TEST_F(AtomStyleTest, tri) ASSERT_EQ(tri[GETIDX(4)], 3); ASSERT_EQ(tri[GETIDX(5)], -1); ASSERT_EQ(tri[GETIDX(6)], -1); - ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(2)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(4)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(1)], 0.5773502691896258, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(2)], 0.5773502691896258, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(3)], 0.8660254037844390, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(4)], 0.8660254037844390, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(5)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(6)], 0.5, 1.0e-14); + EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); + EXPECT_NEAR(radius[GETIDX(1)], 0.5773502691896258, EPSILON); + EXPECT_NEAR(radius[GETIDX(2)], 0.5773502691896258, EPSILON); + EXPECT_NEAR(radius[GETIDX(3)], 0.8660254037844390, EPSILON); + EXPECT_NEAR(radius[GETIDX(4)], 0.8660254037844390, EPSILON); + EXPECT_NEAR(radius[GETIDX(5)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(6)], 0.5, EPSILON); - ASSERT_NEAR(bonus[0].inertia[0], 0.072258416330334363, 1.0e-14); - ASSERT_NEAR(bonus[0].inertia[1], 13.94589575227541, 1.0e-14); - ASSERT_NEAR(bonus[0].inertia[2], 14.017974903242481, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[0], 13.982119044342252, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[1], 0.10811427523057447, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[2], 13.945895752275419, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[0], 0.23541253382609079, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[1], 18.948744087979005, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[2], 19.15175691481879, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[0], 19.018309360029388, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[1], 0.36886008861549813, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[2], 18.948744087979012, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[0], 0.92373678792937974, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[1], 0.0067268233964605153, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[2], 0.016239988275423625, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[3], -0.38262430562330857, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[0], 0.92420701665838023, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[1], 0.023090752704586423, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[2], 0.0095209086022933816, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[3], -0.38107421822833848, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[0], 0.90191325590647364, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[1], 0.20096813128512517, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[2], 0.10027584751231088, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[3], 0.36892959143125964, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[0], 0.8851587738551242, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[1], 0.093233030525564045, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[2], -0.26735735980719261, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[3], 0.36921753647848277, 1.0e-14); - ASSERT_NEAR(bonus[0].c1[0], -0.14933690186163631, 1.0e-14); - ASSERT_NEAR(bonus[0].c1[1], -0.55767753582520529, 1.0e-14); - ASSERT_NEAR(bonus[0].c1[2], -0.0052525338293288905, 1.0e-14); - ASSERT_NEAR(bonus[1].c1[0], 0.18561232929671426, 1.0e-14); - ASSERT_NEAR(bonus[1].c1[1], -0.18681344121910506, 1.0e-14); - ASSERT_NEAR(bonus[1].c1[2], 0.51379191773154387, 1.0e-14); - ASSERT_NEAR(bonus[2].c1[0], -0.78775285695558617, 1.0e-14); - ASSERT_NEAR(bonus[2].c1[1], -0.28372571379613187, 1.0e-14); - ASSERT_NEAR(bonus[2].c1[2], -0.22123552085772166, 1.0e-14); - ASSERT_NEAR(bonus[3].c1[0], -0.69845793336676587, 1.0e-14); - ASSERT_NEAR(bonus[3].c1[1], -0.47901475403318056, 1.0e-14); - ASSERT_NEAR(bonus[3].c1[2], 0.18083523090249506, 1.0e-14); - ASSERT_NEAR(bonus[0].c2[0], 0.55733290519255385, 1.0e-14); - ASSERT_NEAR(bonus[0].c2[1], 0.14942924536134222, 1.0e-14); - ASSERT_NEAR(bonus[0].c2[2], 0.019602723119529659, 1.0e-14); - ASSERT_NEAR(bonus[1].c2[0], 0.2208094914375279, 1.0e-14); - ASSERT_NEAR(bonus[1].c2[1], -0.22223836695322471, 1.0e-14); - ASSERT_NEAR(bonus[1].c2[2], -0.48496042114630089, 1.0e-14); - ASSERT_NEAR(bonus[2].c2[0], 0.6304379562181005, 1.0e-14); - ASSERT_NEAR(bonus[2].c2[1], -0.56674478453558153, 1.0e-14); - ASSERT_NEAR(bonus[2].c2[2], 0.17705460333259249, 1.0e-14); - ASSERT_NEAR(bonus[3].c2[0], 0.22007613459534958, 1.0e-14); - ASSERT_NEAR(bonus[3].c2[1], 0.15093208974463554, 1.0e-14); - ASSERT_NEAR(bonus[3].c2[2], -0.8238847002262436, 1.0e-14); - ASSERT_NEAR(bonus[0].c3[0], -0.40799600333091751, 1.0e-14); - ASSERT_NEAR(bonus[0].c3[1], 0.40824829046386302, 1.0e-14); - ASSERT_NEAR(bonus[0].c3[2], -0.014350189290200811, 1.0e-14); - ASSERT_NEAR(bonus[1].c3[0], -0.40642182073424188, 1.0e-14); - ASSERT_NEAR(bonus[1].c3[1], 0.40905180817232945, 1.0e-14); - ASSERT_NEAR(bonus[1].c3[2], -0.028831496585242929, 1.0e-14); - ASSERT_NEAR(bonus[2].c3[0], 0.15731490073748589, 1.0e-14); - ASSERT_NEAR(bonus[2].c3[1], 0.85047049833171351, 1.0e-14); - ASSERT_NEAR(bonus[2].c3[2], 0.044180917525129149, 1.0e-14); - ASSERT_NEAR(bonus[3].c3[0], 0.47838179877141634, 1.0e-14); - ASSERT_NEAR(bonus[3].c3[1], 0.32808266428854471, 1.0e-14); - ASSERT_NEAR(bonus[3].c3[2], 0.64304946932374851, 1.0e-14); + EXPECT_NEAR(bonus[0].inertia[0], 14.017974903242481, EPSILON); + EXPECT_NEAR(bonus[0].inertia[1], 13.94589575227541, EPSILON); + EXPECT_NEAR(bonus[0].inertia[2], 0.072258416330334363, EPSILON); + EXPECT_NEAR(bonus[1].inertia[0], 13.982119044342252, EPSILON); + EXPECT_NEAR(bonus[1].inertia[1], 13.945895752275419, EPSILON); + EXPECT_NEAR(bonus[1].inertia[2], 0.10811427523057447, EPSILON); + EXPECT_NEAR(bonus[2].inertia[0], 19.15175691481879, EPSILON); + EXPECT_NEAR(bonus[2].inertia[1], 18.948744087979005, EPSILON); + EXPECT_NEAR(bonus[2].inertia[2], 0.23541253382609079, EPSILON); + EXPECT_NEAR(bonus[3].inertia[0], 19.018309360029388, EPSILON); + EXPECT_NEAR(bonus[3].inertia[1], 18.948744087979012, EPSILON); + EXPECT_NEAR(bonus[3].inertia[2], 0.36886008861549813, EPSILON); + EXPECT_NEAR(bonus[0].quat[0], 0.66466395261228639, EPSILON); + EXPECT_NEAR(bonus[0].quat[1], -0.26579965871355399, EPSILON); + EXPECT_NEAR(bonus[0].quat[2], -0.64169714094040209, EPSILON); + EXPECT_NEAR(bonus[0].quat[3], -0.27531282359251713, EPSILON); + EXPECT_NEAR(bonus[1].quat[0], 0.63718542087921404, EPSILON); + EXPECT_NEAR(bonus[1].quat[1], 0.66984067651944412, EPSILON); + EXPECT_NEAR(bonus[1].quat[2], -0.26272786480888066, EPSILON); + EXPECT_NEAR(bonus[1].quat[3], -0.27619246288035992, EPSILON); + EXPECT_NEAR(bonus[2].quat[0], 0.70865471105868871, EPSILON); + EXPECT_NEAR(bonus[2].quat[1], 0.40297854431552654, EPSILON); + EXPECT_NEAR(bonus[2].quat[2], -0.56684324752832238, EPSILON); + EXPECT_NEAR(bonus[2].quat[3], 0.11876668744732566, EPSILON); + EXPECT_NEAR(bonus[3].quat[0], 0.55997606330452898, EPSILON); + EXPECT_NEAR(bonus[3].quat[1], 0.69182747953492685, EPSILON); + EXPECT_NEAR(bonus[3].quat[2], 0.072026021657128514, EPSILON); + EXPECT_NEAR(bonus[3].quat[3], 0.45012642589672475, EPSILON); + EXPECT_NEAR(bonus[0].c1[0], -0.0052525338293288905, EPSILON); + EXPECT_NEAR(bonus[0].c1[1], -0.55767753582520529, EPSILON); + EXPECT_NEAR(bonus[0].c1[2], 0.14933690186163631, EPSILON); + EXPECT_NEAR(bonus[1].c1[0], 0.18561232929671426, EPSILON); + EXPECT_NEAR(bonus[1].c1[1], 0.51379191773154387, EPSILON); + EXPECT_NEAR(bonus[1].c1[2], 0.18681344121910506, EPSILON); + EXPECT_NEAR(bonus[2].c1[0], -0.22123552085772166, EPSILON); + EXPECT_NEAR(bonus[2].c1[1], -0.28372571379613187, EPSILON); + EXPECT_NEAR(bonus[2].c1[2], 0.78775285695558617, EPSILON); + EXPECT_NEAR(bonus[3].c1[0], -0.69845793336676587, EPSILON); + EXPECT_NEAR(bonus[3].c1[1], 0.18083523090249506, EPSILON); + EXPECT_NEAR(bonus[3].c1[2], 0.47901475403318056, EPSILON); + EXPECT_NEAR(bonus[0].c2[0], 0.019602723119529659, EPSILON); + EXPECT_NEAR(bonus[0].c2[1], 0.14942924536134222, EPSILON); + EXPECT_NEAR(bonus[0].c2[2], -0.55733290519255385, EPSILON); + EXPECT_NEAR(bonus[1].c2[0], 0.2208094914375279, EPSILON); + EXPECT_NEAR(bonus[1].c2[1], -0.4849604211463005, EPSILON); + EXPECT_NEAR(bonus[1].c2[2], 0.22223836695322477, EPSILON); + EXPECT_NEAR(bonus[2].c2[0], 0.17705460333259249, EPSILON); + EXPECT_NEAR(bonus[2].c2[1], -0.56674478453558153, EPSILON); + EXPECT_NEAR(bonus[2].c2[2], -0.6304379562181005, EPSILON); + EXPECT_NEAR(bonus[3].c2[0], 0.22007613459534958, EPSILON); + EXPECT_NEAR(bonus[3].c2[1], -0.82388470022624394, EPSILON); + EXPECT_NEAR(bonus[3].c2[2], -0.15093208974463557, EPSILON); + EXPECT_NEAR(bonus[0].c3[0], -0.014350189290200811, EPSILON); + EXPECT_NEAR(bonus[0].c3[1], 0.40824829046386302, EPSILON); + EXPECT_NEAR(bonus[0].c3[2], 0.40799600333091751, EPSILON); + EXPECT_NEAR(bonus[1].c3[0], -0.40642182073424188, EPSILON); + EXPECT_NEAR(bonus[1].c3[1], -0.028831496585242929, EPSILON); + EXPECT_NEAR(bonus[1].c3[2], -0.40905180817232945, EPSILON); + EXPECT_NEAR(bonus[2].c3[0], 0.044180917525129149, EPSILON); + EXPECT_NEAR(bonus[2].c3[1], 0.85047049833171351, EPSILON); + EXPECT_NEAR(bonus[2].c3[2], -0.15731490073748589, EPSILON); + EXPECT_NEAR(bonus[3].c3[0], 0.47838179877141634, EPSILON); + EXPECT_NEAR(bonus[3].c3[1], 0.64304946932374796, EPSILON); + EXPECT_NEAR(bonus[3].c3[2], -0.32808266428854477, EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("group two id 2:4:2"); @@ -2570,87 +2572,87 @@ TEST_F(AtomStyleTest, tri) ASSERT_EQ(tri[GETIDX(9)], 3); ASSERT_EQ(tri[GETIDX(11)], -1); ASSERT_EQ(tri[GETIDX(12)], -1); - ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(7)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(9)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(11)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(12)], 4.4, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(1)], 0.5773502691896258, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(3)], 0.8660254037844390, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(5)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(6)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(7)], 0.5773502691896258, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(9)], 0.8660254037844390, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(11)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(12)], 0.5, 1.0e-14); + EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(7)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(9)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(11)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(12)], 4.4, EPSILON); + EXPECT_NEAR(radius[GETIDX(1)], 0.5773502691896258, EPSILON); + EXPECT_NEAR(radius[GETIDX(3)], 0.8660254037844390, EPSILON); + EXPECT_NEAR(radius[GETIDX(5)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(6)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(7)], 0.5773502691896258, EPSILON); + EXPECT_NEAR(radius[GETIDX(9)], 0.8660254037844390, EPSILON); + EXPECT_NEAR(radius[GETIDX(11)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(12)], 0.5, EPSILON); - ASSERT_NEAR(bonus[0].inertia[0], 0.072258416330334363, 1.0e-14); - ASSERT_NEAR(bonus[0].inertia[1], 13.94589575227541, 1.0e-14); - ASSERT_NEAR(bonus[0].inertia[2], 14.017974903242481, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[0], 0.23541253382609079, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[1], 18.948744087979005, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[2], 19.15175691481879, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[0], 0.072258416330334363, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[1], 13.94589575227541, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[2], 14.017974903242481, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[0], 0.23541253382609079, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[1], 18.948744087979005, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[2], 19.15175691481879, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[0], 0.92373678792937974, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[1], 0.0067268233964605153, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[2], 0.016239988275423625, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[3], -0.38262430562330857, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[0], 0.90191325590647364, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[1], 0.20096813128512517, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[2], 0.10027584751231088, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[3], 0.36892959143125964, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[0], 0.92373678792937974, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[1], 0.0067268233964605153, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[2], 0.016239988275423625, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[3], -0.38262430562330857, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[0], 0.90191325590647364, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[1], 0.20096813128512517, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[2], 0.10027584751231088, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[3], 0.36892959143125964, 1.0e-14); - ASSERT_NEAR(bonus[0].c1[0], -0.14933690186163631, 1.0e-14); - ASSERT_NEAR(bonus[0].c1[1], -0.55767753582520529, 1.0e-14); - ASSERT_NEAR(bonus[0].c1[2], -0.0052525338293288905, 1.0e-14); - ASSERT_NEAR(bonus[1].c1[0], -0.78775285695558617, 1.0e-14); - ASSERT_NEAR(bonus[1].c1[1], -0.28372571379613187, 1.0e-14); - ASSERT_NEAR(bonus[1].c1[2], -0.22123552085772166, 1.0e-14); - ASSERT_NEAR(bonus[2].c1[0], -0.14933690186163631, 1.0e-14); - ASSERT_NEAR(bonus[2].c1[1], -0.55767753582520529, 1.0e-14); - ASSERT_NEAR(bonus[2].c1[2], -0.0052525338293288905, 1.0e-14); - ASSERT_NEAR(bonus[3].c1[0], -0.78775285695558617, 1.0e-14); - ASSERT_NEAR(bonus[3].c1[1], -0.28372571379613187, 1.0e-14); - ASSERT_NEAR(bonus[3].c1[2], -0.22123552085772166, 1.0e-14); - ASSERT_NEAR(bonus[0].c2[0], 0.55733290519255385, 1.0e-14); - ASSERT_NEAR(bonus[0].c2[1], 0.14942924536134222, 1.0e-14); - ASSERT_NEAR(bonus[0].c2[2], 0.019602723119529659, 1.0e-14); - ASSERT_NEAR(bonus[1].c2[0], 0.6304379562181005, 1.0e-14); - ASSERT_NEAR(bonus[1].c2[1], -0.56674478453558153, 1.0e-14); - ASSERT_NEAR(bonus[1].c2[2], 0.17705460333259249, 1.0e-14); - ASSERT_NEAR(bonus[2].c2[0], 0.55733290519255385, 1.0e-14); - ASSERT_NEAR(bonus[2].c2[1], 0.14942924536134222, 1.0e-14); - ASSERT_NEAR(bonus[2].c2[2], 0.019602723119529659, 1.0e-14); - ASSERT_NEAR(bonus[3].c2[0], 0.6304379562181005, 1.0e-14); - ASSERT_NEAR(bonus[3].c2[1], -0.56674478453558153, 1.0e-14); - ASSERT_NEAR(bonus[3].c2[2], 0.17705460333259249, 1.0e-14); - ASSERT_NEAR(bonus[0].c3[0], -0.40799600333091751, 1.0e-14); - ASSERT_NEAR(bonus[0].c3[1], 0.40824829046386302, 1.0e-14); - ASSERT_NEAR(bonus[0].c3[2], -0.014350189290200811, 1.0e-14); - ASSERT_NEAR(bonus[1].c3[0], 0.15731490073748589, 1.0e-14); - ASSERT_NEAR(bonus[1].c3[1], 0.85047049833171351, 1.0e-14); - ASSERT_NEAR(bonus[1].c3[2], 0.044180917525129149, 1.0e-14); - ASSERT_NEAR(bonus[2].c3[0], -0.40799600333091751, 1.0e-14); - ASSERT_NEAR(bonus[2].c3[1], 0.40824829046386302, 1.0e-14); - ASSERT_NEAR(bonus[2].c3[2], -0.014350189290200811, 1.0e-14); - ASSERT_NEAR(bonus[3].c3[0], 0.15731490073748589, 1.0e-14); - ASSERT_NEAR(bonus[3].c3[1], 0.85047049833171351, 1.0e-14); - ASSERT_NEAR(bonus[3].c3[2], 0.044180917525129149, 1.0e-14); + EXPECT_NEAR(bonus[0].inertia[0], 14.017974903242481, EPSILON); + EXPECT_NEAR(bonus[0].inertia[1], 13.94589575227541, EPSILON); + EXPECT_NEAR(bonus[0].inertia[2], 0.072258416330334363, EPSILON); + EXPECT_NEAR(bonus[1].inertia[0], 19.15175691481879, EPSILON); + EXPECT_NEAR(bonus[1].inertia[1], 18.948744087979005, EPSILON); + EXPECT_NEAR(bonus[1].inertia[2], 0.23541253382609079, EPSILON); + EXPECT_NEAR(bonus[2].inertia[0], 14.017974903242481, EPSILON); + EXPECT_NEAR(bonus[2].inertia[1], 13.94589575227541, EPSILON); + EXPECT_NEAR(bonus[2].inertia[2], 0.072258416330334363, EPSILON); + EXPECT_NEAR(bonus[3].inertia[0], 19.15175691481879, EPSILON); + EXPECT_NEAR(bonus[3].inertia[1], 18.948744087979005, EPSILON); + EXPECT_NEAR(bonus[3].inertia[2], 0.23541253382609079, EPSILON); + EXPECT_NEAR(bonus[0].quat[0], 0.66466395261228639, EPSILON); + EXPECT_NEAR(bonus[0].quat[1], -0.26579965871355399, EPSILON); + EXPECT_NEAR(bonus[0].quat[2], -0.64169714094040209, EPSILON); + EXPECT_NEAR(bonus[0].quat[3], -0.27531282359251713, EPSILON); + EXPECT_NEAR(bonus[1].quat[0], 0.70865471105868871, EPSILON); + EXPECT_NEAR(bonus[1].quat[1], 0.40297854431552654, EPSILON); + EXPECT_NEAR(bonus[1].quat[2], -0.56684324752832238, EPSILON); + EXPECT_NEAR(bonus[1].quat[3], 0.11876668744732566, EPSILON); + EXPECT_NEAR(bonus[2].quat[0], 0.66466395261228639, EPSILON); + EXPECT_NEAR(bonus[2].quat[1], -0.26579965871355399, EPSILON); + EXPECT_NEAR(bonus[2].quat[2], -0.64169714094040209, EPSILON); + EXPECT_NEAR(bonus[2].quat[3], -0.27531282359251713, EPSILON); + EXPECT_NEAR(bonus[3].quat[0], 0.70865471105868871, EPSILON); + EXPECT_NEAR(bonus[3].quat[1], 0.40297854431552654, EPSILON); + EXPECT_NEAR(bonus[3].quat[2], -0.56684324752832238, EPSILON); + EXPECT_NEAR(bonus[3].quat[3], 0.11876668744732566, EPSILON); + EXPECT_NEAR(bonus[0].c1[0], -0.0052525338293288879, EPSILON); + EXPECT_NEAR(bonus[0].c1[1], -0.55767753582520529, EPSILON); + EXPECT_NEAR(bonus[0].c1[2], 0.14933690186163626, EPSILON); + EXPECT_NEAR(bonus[1].c1[0], -0.22123552085772158, EPSILON); + EXPECT_NEAR(bonus[1].c1[1], -0.28372571379613187, EPSILON); + EXPECT_NEAR(bonus[1].c1[2], 0.78775285695558628, EPSILON); + EXPECT_NEAR(bonus[2].c1[0], -0.0052525338293288905, EPSILON); + EXPECT_NEAR(bonus[2].c1[1], -0.55767753582520529, EPSILON); + EXPECT_NEAR(bonus[2].c1[2], 0.14933690186163631, EPSILON); + EXPECT_NEAR(bonus[3].c1[0], -0.22123552085772166, EPSILON); + EXPECT_NEAR(bonus[3].c1[1], -0.28372571379613187, EPSILON); + EXPECT_NEAR(bonus[3].c1[2], 0.78775285695558617, EPSILON); + EXPECT_NEAR(bonus[0].c2[0], 0.019602723119529659, EPSILON); + EXPECT_NEAR(bonus[0].c2[1], 0.14942924536134222, EPSILON); + EXPECT_NEAR(bonus[0].c2[2], -0.55733290519255385, EPSILON); + EXPECT_NEAR(bonus[1].c2[0], 0.17705460333259249, EPSILON); + EXPECT_NEAR(bonus[1].c2[1], -0.56674478453558153, EPSILON); + EXPECT_NEAR(bonus[1].c2[2], -0.6304379562181005, EPSILON); + EXPECT_NEAR(bonus[2].c2[0], 0.019602723119529659, EPSILON); + EXPECT_NEAR(bonus[2].c2[1], 0.14942924536134222, EPSILON); + EXPECT_NEAR(bonus[2].c2[2], -0.55733290519255385, EPSILON); + EXPECT_NEAR(bonus[3].c2[0], 0.17705460333259249, EPSILON); + EXPECT_NEAR(bonus[3].c2[1], -0.56674478453558153, EPSILON); + EXPECT_NEAR(bonus[3].c2[2], -0.6304379562181005, EPSILON); + EXPECT_NEAR(bonus[0].c3[0], -0.014350189290200811, EPSILON); + EXPECT_NEAR(bonus[0].c3[1], 0.40824829046386302, EPSILON); + EXPECT_NEAR(bonus[0].c3[2], 0.40799600333091751, EPSILON); + EXPECT_NEAR(bonus[1].c3[0], 0.044180917525129149, EPSILON); + EXPECT_NEAR(bonus[1].c3[1], 0.85047049833171351, EPSILON); + EXPECT_NEAR(bonus[1].c3[2], -0.15731490073748589, EPSILON); + EXPECT_NEAR(bonus[2].c3[0], -0.014350189290200811, EPSILON); + EXPECT_NEAR(bonus[2].c3[1], 0.40824829046386302, EPSILON); + EXPECT_NEAR(bonus[2].c3[2], 0.40799600333091751, EPSILON); + EXPECT_NEAR(bonus[3].c3[0], 0.044180917525129149, EPSILON); + EXPECT_NEAR(bonus[3].c3[1], 0.85047049833171351, EPSILON); + EXPECT_NEAR(bonus[3].c3[2], -0.15731490073748589, EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("reset_atom_ids"); @@ -2679,18 +2681,18 @@ TEST_F(AtomStyleTest, tri) ASSERT_EQ(tri[GETIDX(6)], -1); ASSERT_EQ(tri[GETIDX(7)], 3); ASSERT_EQ(tri[GETIDX(8)], -1); - ASSERT_NEAR(bonus[0].inertia[0], 0.072258416330334363, 1.0e-14); - ASSERT_NEAR(bonus[0].inertia[1], 13.94589575227541, 1.0e-14); - ASSERT_NEAR(bonus[0].inertia[2], 14.017974903242481, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[0], 0.23541253382609079, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[1], 18.948744087979005, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[2], 19.15175691481879, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[0], 0.072258416330334363, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[1], 13.94589575227541, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[2], 14.017974903242481, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[0], 0.23541253382609079, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[1], 18.948744087979005, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[2], 19.15175691481879, 1.0e-14); + EXPECT_NEAR(bonus[0].inertia[0], 14.017974903242481, EPSILON); + EXPECT_NEAR(bonus[0].inertia[1], 13.94589575227541, EPSILON); + EXPECT_NEAR(bonus[0].inertia[2], 0.072258416330334363, EPSILON); + EXPECT_NEAR(bonus[1].inertia[0], 19.15175691481879, EPSILON); + EXPECT_NEAR(bonus[1].inertia[1], 18.948744087979005, EPSILON); + EXPECT_NEAR(bonus[1].inertia[2], 0.23541253382609079, EPSILON); + EXPECT_NEAR(bonus[2].inertia[0], 14.017974903242481, EPSILON); + EXPECT_NEAR(bonus[2].inertia[1], 13.94589575227541, EPSILON); + EXPECT_NEAR(bonus[2].inertia[2], 0.072258416330334363, EPSILON); + EXPECT_NEAR(bonus[3].inertia[0], 19.15175691481879, EPSILON); + EXPECT_NEAR(bonus[3].inertia[1], 18.948744087979005, EPSILON); + EXPECT_NEAR(bonus[3].inertia[2], 0.23541253382609079, EPSILON); } TEST_F(AtomStyleTest, body_nparticle) @@ -2981,60 +2983,60 @@ TEST_F(AtomStyleTest, body_nparticle) auto radius = lmp->atom->radius; auto angmom = lmp->atom->angmom; auto bonus = avec->bonus; - ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][2], -2.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][2], 2.1, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][2], 0.0, 1.0e-14); + EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 1); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(4)], 2); ASSERT_EQ(type[GETIDX(5)], 3); ASSERT_EQ(type[GETIDX(6)], 3); - ASSERT_NEAR(angmom[GETIDX(1)][0], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(1)][1], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(1)][2], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(2)][0], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(2)][1], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(2)][2], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(3)][0], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(3)][1], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(3)][2], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(4)][0], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(4)][1], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(4)][2], 0.0, 1.0e-14); + EXPECT_NEAR(angmom[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(4)][2], 0.0, EPSILON); ASSERT_EQ(body[GETIDX(1)], 0); ASSERT_EQ(body[GETIDX(2)], 1); @@ -3042,47 +3044,47 @@ TEST_F(AtomStyleTest, body_nparticle) ASSERT_EQ(body[GETIDX(4)], 3); ASSERT_EQ(body[GETIDX(5)], -1); ASSERT_EQ(body[GETIDX(6)], -1); - ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(2)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(4)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(1)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(2)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(3)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(4)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(5)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(6)], 0.5, 1.0e-14); + EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); + EXPECT_NEAR(radius[GETIDX(1)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(2)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(3)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(4)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(5)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(6)], 0.5, EPSILON); - ASSERT_NEAR(bonus[0].inertia[0], 2.0, 1.0e-14); - ASSERT_NEAR(bonus[0].inertia[1], 2.0, 1.0e-14); - ASSERT_NEAR(bonus[0].inertia[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[0], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[1], 4.0, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[2], 4.5, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[0], 1.67188, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[1], 1.7746273249544022, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[2], 0.49099767504559777, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[0], 12.0, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[2], 12.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[0], sqrt(0.5), 1.0e-14); - ASSERT_NEAR(bonus[1].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[2], sqrt(0.5), 1.0e-14); - ASSERT_NEAR(bonus[1].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[0], 0.9351131265310294, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[1], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[3], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[0], sqrt(0.5), 1.0e-14); - ASSERT_NEAR(bonus[3].quat[1], sqrt(5.0 / 30.0), 1.0e-14); - ASSERT_NEAR(bonus[3].quat[2], sqrt(5.0 / 30.0), 1.0e-14); - ASSERT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), 1.0e-14); + EXPECT_NEAR(bonus[0].inertia[0], 2.0, EPSILON); + EXPECT_NEAR(bonus[0].inertia[1], 2.0, EPSILON); + EXPECT_NEAR(bonus[0].inertia[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].inertia[0], 4.5, EPSILON); + EXPECT_NEAR(bonus[1].inertia[1], 4.0, EPSILON); + EXPECT_NEAR(bonus[1].inertia[2], 0.5, EPSILON); + EXPECT_NEAR(bonus[2].inertia[0], 1.7746273249544022, EPSILON); + EXPECT_NEAR(bonus[2].inertia[1], 1.67188, EPSILON); + EXPECT_NEAR(bonus[2].inertia[2], 0.49099767504559777, EPSILON); + EXPECT_NEAR(bonus[3].inertia[0], 12.0, EPSILON); + EXPECT_NEAR(bonus[3].inertia[1], 12.0, EPSILON); + EXPECT_NEAR(bonus[3].inertia[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[0], sqrt(0.5), EPSILON); + EXPECT_NEAR(bonus[1].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[2], sqrt(0.5), EPSILON); + EXPECT_NEAR(bonus[1].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[0], 0.9351131265310294, EPSILON); + EXPECT_NEAR(bonus[2].quat[1], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[3], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[3].quat[0], sqrt(0.5), EPSILON); + EXPECT_NEAR(bonus[3].quat[1], sqrt(5.0 / 30.0), EPSILON); + EXPECT_NEAR(bonus[3].quat[2], sqrt(5.0 / 30.0), EPSILON); + EXPECT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), EPSILON); ASSERT_EQ(bonus[0].ilocal, 0); ASSERT_EQ(bonus[1].ilocal, 1); ASSERT_EQ(bonus[2].ilocal, 2); @@ -3153,60 +3155,60 @@ TEST_F(AtomStyleTest, body_nparticle) angmom = lmp->atom->angmom; avec = (AtomVecBody *)lmp->atom->avec; bonus = avec->bonus; - ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][2], -2.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][2], 2.1, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][2], 0.0, 1.0e-14); + EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 1); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(4)], 2); ASSERT_EQ(type[GETIDX(5)], 3); ASSERT_EQ(type[GETIDX(6)], 3); - ASSERT_NEAR(angmom[GETIDX(1)][0], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(1)][1], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(1)][2], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(2)][0], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(2)][1], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(2)][2], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(3)][0], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(3)][1], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(3)][2], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(4)][0], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(4)][1], 0.0, 1.0e-14); - ASSERT_NEAR(angmom[GETIDX(4)][2], 0.0, 1.0e-14); + EXPECT_NEAR(angmom[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(angmom[GETIDX(4)][2], 0.0, EPSILON); ASSERT_EQ(body[GETIDX(1)], 0); ASSERT_EQ(body[GETIDX(2)], 1); @@ -3214,47 +3216,47 @@ TEST_F(AtomStyleTest, body_nparticle) ASSERT_EQ(body[GETIDX(4)], 3); ASSERT_EQ(body[GETIDX(5)], -1); ASSERT_EQ(body[GETIDX(6)], -1); - ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(2)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(4)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(1)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(2)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(3)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(4)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(5)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(6)], 0.5, 1.0e-14); + EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); + EXPECT_NEAR(radius[GETIDX(1)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(2)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(3)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(4)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(5)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(6)], 0.5, EPSILON); - ASSERT_NEAR(bonus[0].inertia[0], 2.0, 1.0e-14); - ASSERT_NEAR(bonus[0].inertia[1], 2.0, 1.0e-14); - ASSERT_NEAR(bonus[0].inertia[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[0], 4.5, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[1], 4.0, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[2], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[0], 1.67188, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[1], 1.7746273249544022, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[2], 0.49099767504559777, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[0], 12.0, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[1], 12.0, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[0], 1.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[0], 0.9351131265310294, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[1], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[3], 0.25056280708573148, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[0], 0.94328772332207422, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[1], -0.19726148412050853, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[2], -0.075803071317030998, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[3], 0.25602748346874377, 1.0e-14); + EXPECT_NEAR(bonus[0].inertia[0], 2.0, EPSILON); + EXPECT_NEAR(bonus[0].inertia[1], 2.0, EPSILON); + EXPECT_NEAR(bonus[0].inertia[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].inertia[0], 4.5, EPSILON); + EXPECT_NEAR(bonus[1].inertia[1], 4.0, EPSILON); + EXPECT_NEAR(bonus[1].inertia[2], 0.5, EPSILON); + EXPECT_NEAR(bonus[2].inertia[0], 1.7746273249544022, EPSILON); + EXPECT_NEAR(bonus[2].inertia[1], 1.67188, EPSILON); + EXPECT_NEAR(bonus[2].inertia[2], 0.49099767504559777, EPSILON); + EXPECT_NEAR(bonus[3].inertia[0], 12.0, EPSILON); + EXPECT_NEAR(bonus[3].inertia[1], 12.0, EPSILON); + EXPECT_NEAR(bonus[3].inertia[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[0], sqrt(0.5), EPSILON); + EXPECT_NEAR(bonus[1].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[2], -sqrt(0.5), EPSILON); + EXPECT_NEAR(bonus[1].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[0], 0.9351131265310294, EPSILON); + EXPECT_NEAR(bonus[2].quat[1], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[3], 0.25056280708573148, EPSILON); + EXPECT_NEAR(bonus[3].quat[0], 0.62499650256800654, EPSILON); + EXPECT_NEAR(bonus[3].quat[1], 0.47323774316465234, EPSILON); + EXPECT_NEAR(bonus[3].quat[2], 0.33072552332373728, EPSILON); + EXPECT_NEAR(bonus[3].quat[3], 0.52540083597613996, EPSILON); ASSERT_EQ(bonus[0].ilocal, 0); ASSERT_EQ(bonus[1].ilocal, 1); ASSERT_EQ(bonus[2].ilocal, 2); @@ -3326,50 +3328,50 @@ TEST_F(AtomStyleTest, body_nparticle) ASSERT_EQ(body[GETIDX(9)], 3); ASSERT_EQ(body[GETIDX(11)], -1); ASSERT_EQ(body[GETIDX(12)], -1); - ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(7)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(9)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(11)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(12)], 4.4, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(1)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(3)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(5)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(6)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(7)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(9)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(11)], 0.5, 1.0e-14); - ASSERT_NEAR(radius[GETIDX(12)], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[0].inertia[0], 2.0, 1.0e-14); - ASSERT_NEAR(bonus[0].inertia[1], 2.0, 1.0e-14); - ASSERT_NEAR(bonus[0].inertia[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[0], 1.67188, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[1], 1.7746273249544022, 1.0e-14); - ASSERT_NEAR(bonus[1].inertia[2], 0.49099767504559777, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[0], 2.0, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[1], 2.0, 1.0e-14); - ASSERT_NEAR(bonus[2].inertia[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[0], 1.67188, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[1], 1.7746273249544022, 1.0e-14); - ASSERT_NEAR(bonus[3].inertia[2], 0.49099767504559777, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[0], 0.9351131265310294, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[1], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[3], 0.25056280708573148, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[0], 1.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[0], 0.9351131265310294, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[1], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[3], 0.25056280708573148, 1.0e-14); + EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(7)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(9)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(11)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(12)], 4.4, EPSILON); + EXPECT_NEAR(radius[GETIDX(1)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(3)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(5)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(6)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(7)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(9)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(11)], 0.5, EPSILON); + EXPECT_NEAR(radius[GETIDX(12)], 0.5, EPSILON); + EXPECT_NEAR(bonus[0].inertia[0], 2.0, EPSILON); + EXPECT_NEAR(bonus[0].inertia[1], 2.0, EPSILON); + EXPECT_NEAR(bonus[0].inertia[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].inertia[0], 1.7746273249544022, EPSILON); + EXPECT_NEAR(bonus[1].inertia[1], 1.67188, EPSILON); + EXPECT_NEAR(bonus[1].inertia[2], 0.49099767504559777, EPSILON); + EXPECT_NEAR(bonus[2].inertia[0], 2.0, EPSILON); + EXPECT_NEAR(bonus[2].inertia[1], 2.0, EPSILON); + EXPECT_NEAR(bonus[2].inertia[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[3].inertia[0], 1.7746273249544022, EPSILON); + EXPECT_NEAR(bonus[3].inertia[1], 1.67188, EPSILON); + EXPECT_NEAR(bonus[3].inertia[2], 0.49099767504559777, EPSILON); + EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[0], 0.9351131265310294, EPSILON); + EXPECT_NEAR(bonus[1].quat[1], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[1].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[3], 0.25056280708573148, EPSILON); + EXPECT_NEAR(bonus[2].quat[0], 1.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[3].quat[0], 0.9351131265310294, EPSILON); + EXPECT_NEAR(bonus[3].quat[1], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[3].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573148, EPSILON); ASSERT_EQ(bonus[0].ilocal, 0); ASSERT_EQ(bonus[1].ilocal, 2); ASSERT_EQ(bonus[2].ilocal, 4); @@ -3775,42 +3777,42 @@ TEST_F(AtomStyleTest, bond) bond_type = lmp->atom->bond_type; bond_atom = lmp->atom->bond_atom; - ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][2], -2.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][2], 2.1, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][2], 0.0, 1.0e-14); + EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 1); ASSERT_EQ(type[GETIDX(3)], 2); @@ -4337,42 +4339,42 @@ TEST_F(AtomStyleTest, angle) num_angle = lmp->atom->num_angle; angle_type = lmp->atom->angle_type; - ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][2], -2.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][2], 2.1, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][2], 0.0, 1.0e-14); + EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 1); ASSERT_EQ(type[GETIDX(3)], 2); @@ -4788,95 +4790,95 @@ TEST_F(AtomStyleTest, full_ellipsoid) auto avec = (AtomVecEllipsoid *)hybrid->styles[1]; auto bonus = avec->bonus; - ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][1], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(5)][2], -2.1, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][0], 2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][1], -2.0, 1.0e-14); - ASSERT_NEAR(x[GETIDX(6)][2], 2.1, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(5)][2], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][0], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][1], 0.0, 1.0e-14); - ASSERT_NEAR(v[GETIDX(6)][2], 0.0, 1.0e-14); + EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 1); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(4)], 2); ASSERT_EQ(type[GETIDX(5)], 3); ASSERT_EQ(type[GETIDX(6)], 3); - ASSERT_NEAR(q[GETIDX(1)], -0.5, 1.0e-14); - ASSERT_NEAR(q[GETIDX(2)], 0.5, 1.0e-14); - ASSERT_NEAR(q[GETIDX(3)], -1.0, 1.0e-14); - ASSERT_NEAR(q[GETIDX(4)], 1.0, 1.0e-14); - ASSERT_NEAR(q[GETIDX(5)], 2.0, 1.0e-14); - ASSERT_NEAR(q[GETIDX(6)], -2.0, 1.0e-14); + EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON); + EXPECT_NEAR(q[GETIDX(2)], 0.5, EPSILON); + EXPECT_NEAR(q[GETIDX(3)], -1.0, EPSILON); + EXPECT_NEAR(q[GETIDX(4)], 1.0, EPSILON); + EXPECT_NEAR(q[GETIDX(5)], 2.0, EPSILON); + EXPECT_NEAR(q[GETIDX(6)], -2.0, EPSILON); ASSERT_EQ(ellipsoid[GETIDX(1)], 0); ASSERT_EQ(ellipsoid[GETIDX(2)], 1); ASSERT_EQ(ellipsoid[GETIDX(3)], 2); ASSERT_EQ(ellipsoid[GETIDX(4)], 3); ASSERT_EQ(ellipsoid[GETIDX(5)], -1); ASSERT_EQ(ellipsoid[GETIDX(6)], -1); - ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(2)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(4)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14); + EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); - ASSERT_NEAR(bonus[0].shape[0], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[0].shape[1], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[0].shape[2], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[0], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[1], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[2], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[0], 1.5, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[1], 0.4, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[2], 0.55, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[0], 1.5, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[1], 0.4, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[2], 0.55, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[0], sqrt(0.5), 1.0e-14); - ASSERT_NEAR(bonus[1].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[2], sqrt(0.5), 1.0e-14); - ASSERT_NEAR(bonus[1].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[0], 0.9351131265310294, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[1], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[3], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[0], sqrt(0.5), 1.0e-14); - ASSERT_NEAR(bonus[3].quat[1], sqrt(5.0 / 30.0), 1.0e-14); - ASSERT_NEAR(bonus[3].quat[2], sqrt(5.0 / 30.0), 1.0e-14); - ASSERT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), 1.0e-14); + EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON); + EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON); + EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON); + EXPECT_NEAR(bonus[1].shape[0], 0.5, EPSILON); + EXPECT_NEAR(bonus[1].shape[1], 0.5, EPSILON); + EXPECT_NEAR(bonus[1].shape[2], 0.5, EPSILON); + EXPECT_NEAR(bonus[2].shape[0], 1.5, EPSILON); + EXPECT_NEAR(bonus[2].shape[1], 0.4, EPSILON); + EXPECT_NEAR(bonus[2].shape[2], 0.55, EPSILON); + EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON); + EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON); + EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON); + EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[0], sqrt(0.5), EPSILON); + EXPECT_NEAR(bonus[1].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[2], sqrt(0.5), EPSILON); + EXPECT_NEAR(bonus[1].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[0], 0.9351131265310294, EPSILON); + EXPECT_NEAR(bonus[2].quat[1], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[3], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[3].quat[0], sqrt(0.5), EPSILON); + EXPECT_NEAR(bonus[3].quat[1], sqrt(5.0 / 30.0), EPSILON); + EXPECT_NEAR(bonus[3].quat[2], sqrt(5.0 / 30.0), EPSILON); + EXPECT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("pair_coeff * *"); @@ -4927,43 +4929,43 @@ TEST_F(AtomStyleTest, full_ellipsoid) ASSERT_EQ(ellipsoid[GETIDX(9)], 3); ASSERT_EQ(ellipsoid[GETIDX(11)], -1); ASSERT_EQ(ellipsoid[GETIDX(12)], -1); - ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(7)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(9)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(11)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(12)], 4.4, 1.0e-14); + EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(7)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(9)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(11)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(12)], 4.4, EPSILON); - ASSERT_NEAR(bonus[0].shape[0], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[0].shape[1], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[0].shape[2], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[0], 1.5, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[1], 0.4, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[2], 0.55, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[0], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[1], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[2], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[0], 1.5, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[1], 0.4, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[2], 0.55, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[0], 0.9351131265310294, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[1], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[3], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[0], 1.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[0], 0.9351131265310294, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[1], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[3], 0.25056280708573159, 1.0e-14); + EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON); + EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON); + EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON); + EXPECT_NEAR(bonus[1].shape[0], 1.5, EPSILON); + EXPECT_NEAR(bonus[1].shape[1], 0.4, EPSILON); + EXPECT_NEAR(bonus[1].shape[2], 0.55, EPSILON); + EXPECT_NEAR(bonus[2].shape[0], 0.5, EPSILON); + EXPECT_NEAR(bonus[2].shape[1], 0.5, EPSILON); + EXPECT_NEAR(bonus[2].shape[2], 0.5, EPSILON); + EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON); + EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON); + EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON); + EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[0], 0.9351131265310294, EPSILON); + EXPECT_NEAR(bonus[1].quat[1], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[1].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[3], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[2].quat[0], 1.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[3].quat[0], 0.9351131265310294, EPSILON); + EXPECT_NEAR(bonus[3].quat[1], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[3].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("reset_atom_ids"); @@ -4993,43 +4995,43 @@ TEST_F(AtomStyleTest, full_ellipsoid) ASSERT_EQ(ellipsoid[GETIDX(6)], -1); ASSERT_EQ(ellipsoid[GETIDX(7)], 3); ASSERT_EQ(ellipsoid[GETIDX(8)], -1); - ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(2)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(4)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(5)], 4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(7)], 2.4, 1.0e-14); - ASSERT_NEAR(rmass[GETIDX(8)], 4.4, 1.0e-14); + EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(2)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(4)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(5)], 4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(7)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(8)], 4.4, EPSILON); - ASSERT_NEAR(bonus[0].shape[0], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[0].shape[1], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[0].shape[2], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[0], 1.5, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[1], 0.4, 1.0e-14); - ASSERT_NEAR(bonus[1].shape[2], 0.55, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[0], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[1], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[2].shape[2], 0.5, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[0], 1.5, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[1], 0.4, 1.0e-14); - ASSERT_NEAR(bonus[3].shape[2], 0.55, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[0], 0.9351131265310294, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[1], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[1].quat[3], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[0], 1.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[1], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[2].quat[3], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[0], 0.9351131265310294, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[1], 0.25056280708573159, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[2], 0.0, 1.0e-14); - ASSERT_NEAR(bonus[3].quat[3], 0.25056280708573159, 1.0e-14); + EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON); + EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON); + EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON); + EXPECT_NEAR(bonus[1].shape[0], 1.5, EPSILON); + EXPECT_NEAR(bonus[1].shape[1], 0.4, EPSILON); + EXPECT_NEAR(bonus[1].shape[2], 0.55, EPSILON); + EXPECT_NEAR(bonus[2].shape[0], 0.5, EPSILON); + EXPECT_NEAR(bonus[2].shape[1], 0.5, EPSILON); + EXPECT_NEAR(bonus[2].shape[2], 0.5, EPSILON); + EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON); + EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON); + EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON); + EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[0], 0.9351131265310294, EPSILON); + EXPECT_NEAR(bonus[1].quat[1], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[1].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[1].quat[3], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[2].quat[0], 1.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[1], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[2].quat[3], 0.0, EPSILON); + EXPECT_NEAR(bonus[3].quat[0], 0.9351131265310294, EPSILON); + EXPECT_NEAR(bonus[3].quat[1], 0.25056280708573159, EPSILON); + EXPECT_NEAR(bonus[3].quat[2], 0.0, EPSILON); + EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON); } } // namespace LAMMPS_NS