Unverified Commit ae0957bd authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

use atom id instead of local index to test per-atom data

parent 13d56f3c

unittest/formats/test_atom_styles.cpp

+227 −151
Original line number Diff line number Diff line
@@ -36,6 +36,8 @@ 
#endif

#endif



#define GETIDX(i) lmp->atom->map(i)



// whether to print verbose output (i.e. not capturing LAMMPS screen output).

bool verbose = false;
@@ -334,30 +336,31 @@ TEST_F(AtomStyleTest, atomic) 


    double **x  = lmp->atom->x;

    double **v  = lmp->atom->v;

    ASSERT_DOUBLE_EQ(x[0][0], -2.0);

    ASSERT_DOUBLE_EQ(x[0][1], 2.0);

    ASSERT_DOUBLE_EQ(x[0][2], 0.1);

    ASSERT_DOUBLE_EQ(x[1][0], -2.0);

    ASSERT_DOUBLE_EQ(x[1][1], -2.0);

    ASSERT_DOUBLE_EQ(x[1][2], -0.1);

    ASSERT_DOUBLE_EQ(x[2][0], 2.0);

    ASSERT_DOUBLE_EQ(x[2][1], 2.0);

    ASSERT_DOUBLE_EQ(x[2][2], -0.1);

    ASSERT_DOUBLE_EQ(x[3][0], 2.0);

    ASSERT_DOUBLE_EQ(x[3][1], -2.0);

    ASSERT_DOUBLE_EQ(x[3][2], 0.1);

    ASSERT_DOUBLE_EQ(v[0][0], 0.0);

    ASSERT_DOUBLE_EQ(v[0][1], 0.0);

    ASSERT_DOUBLE_EQ(v[0][2], 0.0);

    ASSERT_DOUBLE_EQ(v[1][0], 0.0);

    ASSERT_DOUBLE_EQ(v[1][1], 0.0);

    ASSERT_DOUBLE_EQ(v[1][2], 0.0);

    ASSERT_DOUBLE_EQ(v[2][0], 0.0);

    ASSERT_DOUBLE_EQ(v[2][1], 0.0);

    ASSERT_DOUBLE_EQ(v[2][2], 0.0);

    ASSERT_DOUBLE_EQ(v[3][0], 0.0);

    ASSERT_DOUBLE_EQ(v[3][1], 0.0);

    ASSERT_DOUBLE_EQ(v[3][2], 0.0);

    tagint *tag = lmp->atom->tag;

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);

    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);



    ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0);

    ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4);
@@ -389,18 +392,18 @@ TEST_F(AtomStyleTest, atomic) 


    x = lmp->atom->x;

    v = lmp->atom->v;

    ASSERT_DOUBLE_EQ(x[0][0], -2.0);

    ASSERT_DOUBLE_EQ(x[0][1], 2.0);

    ASSERT_DOUBLE_EQ(x[0][2], 0.1);

    ASSERT_DOUBLE_EQ(x[1][0], 2.0);

    ASSERT_DOUBLE_EQ(x[1][1], 2.0);

    ASSERT_DOUBLE_EQ(x[1][2], -0.1);

    ASSERT_DOUBLE_EQ(v[0][0], 0.0);

    ASSERT_DOUBLE_EQ(v[0][1], 0.0);

    ASSERT_DOUBLE_EQ(v[0][2], 0.0);

    ASSERT_DOUBLE_EQ(v[1][0], 0.0);

    ASSERT_DOUBLE_EQ(v[1][1], 0.0);

    ASSERT_DOUBLE_EQ(v[1][2], 0.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);

    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);



    ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0);

    ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4);
@@ -414,6 +417,60 @@ TEST_F(AtomStyleTest, atomic) 
    if (!verbose) ::testing::internal::GetCapturedStdout();

    ASSERT_EQ(lmp->atom->map_tag_max, 2);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);

    if (!verbose) ::testing::internal::CaptureStdout();

    lmp->input->one("replicate 2 2 2");

    if (!verbose) ::testing::internal::GetCapturedStdout();

    ASSERT_EQ(lmp->atom->map_tag_max, 16);

    x   = lmp->atom->x;

    tag = lmp->atom->tag;

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 6.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], 0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 10.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], -0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 10.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], 0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], 10.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], -0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(7)][0], 6.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(7)][1], 10.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(7)][2], 0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(8)][0], 10.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(8)][1], 10.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(8)][2], -0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(9)][0], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(9)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(9)][2], 8.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(10)][0], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(10)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(10)][2], 7.9);

    ASSERT_DOUBLE_EQ(x[GETIDX(11)][0], 6.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(11)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(11)][2], 8.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(12)][0], 10.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(12)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(12)][2], 7.9);

    ASSERT_DOUBLE_EQ(x[GETIDX(13)][0], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(13)][1], 10.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(13)][2], 8.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(14)][0], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(14)][1], 10.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(14)][2], 7.9);

    ASSERT_DOUBLE_EQ(x[GETIDX(15)][0], 6.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(15)][1], 10.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(15)][2], 8.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(16)][0], 10.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(16)][1], 10.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(16)][2], 7.9);

}



TEST_F(AtomStyleTest, charge)
@@ -664,34 +721,34 @@ TEST_F(AtomStyleTest, charge) 
    double **x = lmp->atom->x;

    double **v = lmp->atom->v;

    double *q  = lmp->atom->q;

    ASSERT_DOUBLE_EQ(x[0][0], -2.0);

    ASSERT_DOUBLE_EQ(x[0][1], 2.0);

    ASSERT_DOUBLE_EQ(x[0][2], 0.1);

    ASSERT_DOUBLE_EQ(x[1][0], -2.0);

    ASSERT_DOUBLE_EQ(x[1][1], -2.0);

    ASSERT_DOUBLE_EQ(x[1][2], -0.1);

    ASSERT_DOUBLE_EQ(x[2][0], 2.0);

    ASSERT_DOUBLE_EQ(x[2][1], 2.0);

    ASSERT_DOUBLE_EQ(x[2][2], -0.1);

    ASSERT_DOUBLE_EQ(x[3][0], 2.0);

    ASSERT_DOUBLE_EQ(x[3][1], -2.0);

    ASSERT_DOUBLE_EQ(x[3][2], 0.1);

    ASSERT_DOUBLE_EQ(v[0][0], 0.0);

    ASSERT_DOUBLE_EQ(v[0][1], 0.0);

    ASSERT_DOUBLE_EQ(v[0][2], 0.0);

    ASSERT_DOUBLE_EQ(v[1][0], 0.0);

    ASSERT_DOUBLE_EQ(v[1][1], 0.0);

    ASSERT_DOUBLE_EQ(v[1][2], 0.0);

    ASSERT_DOUBLE_EQ(v[2][0], 0.0);

    ASSERT_DOUBLE_EQ(v[2][1], 0.0);

    ASSERT_DOUBLE_EQ(v[2][2], 0.0);

    ASSERT_DOUBLE_EQ(v[3][0], 0.0);

    ASSERT_DOUBLE_EQ(v[3][1], 0.0);

    ASSERT_DOUBLE_EQ(v[3][2], 0.0);

    ASSERT_DOUBLE_EQ(q[0], -0.5);

    ASSERT_DOUBLE_EQ(q[1], 0.5);

    ASSERT_DOUBLE_EQ(q[2], -1.0);

    ASSERT_DOUBLE_EQ(q[3], 1.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);

    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);

    ASSERT_DOUBLE_EQ(q[GETIDX(1)], -0.5);

    ASSERT_DOUBLE_EQ(q[GETIDX(2)], 0.5);

    ASSERT_DOUBLE_EQ(q[GETIDX(3)], -1.0);

    ASSERT_DOUBLE_EQ(q[GETIDX(4)], 1.0);



    ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0);

    ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4);
@@ -704,7 +761,7 @@ 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");

    ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));

    EXPECT_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"));
@@ -722,25 +779,48 @@ TEST_F(AtomStyleTest, charge) 
    x = lmp->atom->x;

    v = lmp->atom->v;

    q = lmp->atom->q;

    ASSERT_DOUBLE_EQ(x[0][0], -2.0);

    ASSERT_DOUBLE_EQ(x[0][1], 2.0);

    ASSERT_DOUBLE_EQ(x[0][2], 0.1);

    ASSERT_DOUBLE_EQ(x[1][0], 2.0);

    ASSERT_DOUBLE_EQ(x[1][1], 2.0);

    ASSERT_DOUBLE_EQ(x[1][2], -0.1);

    ASSERT_DOUBLE_EQ(v[0][0], 0.0);

    ASSERT_DOUBLE_EQ(v[0][1], 0.0);

    ASSERT_DOUBLE_EQ(v[0][2], 0.0);

    ASSERT_DOUBLE_EQ(v[1][0], 0.0);

    ASSERT_DOUBLE_EQ(v[1][1], 0.0);

    ASSERT_DOUBLE_EQ(v[1][2], 0.0);

    ASSERT_DOUBLE_EQ(q[0], -0.5);

    ASSERT_DOUBLE_EQ(q[1], -1.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);

    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);

    ASSERT_DOUBLE_EQ(q[GETIDX(1)], -0.5);

    ASSERT_DOUBLE_EQ(q[GETIDX(3)], -1.0);



    ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0);

    ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4);

    ASSERT_EQ(lmp->atom->mass_setflag[1], 1);

    ASSERT_EQ(lmp->atom->mass_setflag[2], 1);



    if (!verbose) ::testing::internal::CaptureStdout();

    lmp->input->one("reset_ids");

    lmp->input->one("replicate 2 2 2");

    if (!verbose) ::testing::internal::GetCapturedStdout();

    ASSERT_EQ(lmp->atom->map_tag_max, 16);

    q = lmp->atom->q;

    ASSERT_DOUBLE_EQ(q[GETIDX(1)], -0.5);

    ASSERT_DOUBLE_EQ(q[GETIDX(2)], -1.0);

    ASSERT_DOUBLE_EQ(q[GETIDX(3)], -0.5);

    ASSERT_DOUBLE_EQ(q[GETIDX(4)], -1.0);

    ASSERT_DOUBLE_EQ(q[GETIDX(5)], -0.5);

    ASSERT_DOUBLE_EQ(q[GETIDX(6)], -1.0);

    ASSERT_DOUBLE_EQ(q[GETIDX(7)], -0.5);

    ASSERT_DOUBLE_EQ(q[GETIDX(8)], -1.0);

    ASSERT_DOUBLE_EQ(q[GETIDX(9)], -0.5);

    ASSERT_DOUBLE_EQ(q[GETIDX(10)], -1.0);

    ASSERT_DOUBLE_EQ(q[GETIDX(11)], -0.5);

    ASSERT_DOUBLE_EQ(q[GETIDX(12)], -1.0);

    ASSERT_DOUBLE_EQ(q[GETIDX(13)], -0.5);

    ASSERT_DOUBLE_EQ(q[GETIDX(14)], -1.0);

    ASSERT_DOUBLE_EQ(q[GETIDX(15)], -0.5);

    ASSERT_DOUBLE_EQ(q[GETIDX(16)], -1.0);

}



TEST_F(AtomStyleTest, sphere)
@@ -997,46 +1077,46 @@ TEST_F(AtomStyleTest, sphere) 
    double **v     = lmp->atom->v;

    double *rmass  = lmp->atom->rmass;

    double **omega = lmp->atom->omega;

    ASSERT_DOUBLE_EQ(x[0][0], -2.0);

    ASSERT_DOUBLE_EQ(x[0][1], 2.0);

    ASSERT_DOUBLE_EQ(x[0][2], 0.1);

    ASSERT_DOUBLE_EQ(x[1][0], -2.0);

    ASSERT_DOUBLE_EQ(x[1][1], -2.0);

    ASSERT_DOUBLE_EQ(x[1][2], -0.1);

    ASSERT_DOUBLE_EQ(x[2][0], 2.0);

    ASSERT_DOUBLE_EQ(x[2][1], 2.0);

    ASSERT_DOUBLE_EQ(x[2][2], -0.1);

    ASSERT_DOUBLE_EQ(x[3][0], 2.0);

    ASSERT_DOUBLE_EQ(x[3][1], -2.0);

    ASSERT_DOUBLE_EQ(x[3][2], 0.1);

    ASSERT_DOUBLE_EQ(v[0][0], 0.0);

    ASSERT_DOUBLE_EQ(v[0][1], 0.0);

    ASSERT_DOUBLE_EQ(v[0][2], 0.0);

    ASSERT_DOUBLE_EQ(v[1][0], 0.0);

    ASSERT_DOUBLE_EQ(v[1][1], 0.0);

    ASSERT_DOUBLE_EQ(v[1][2], 0.0);

    ASSERT_DOUBLE_EQ(v[2][0], 0.0);

    ASSERT_DOUBLE_EQ(v[2][1], 0.0);

    ASSERT_DOUBLE_EQ(v[2][2], 0.0);

    ASSERT_DOUBLE_EQ(v[3][0], 0.0);

    ASSERT_DOUBLE_EQ(v[3][1], 0.0);

    ASSERT_DOUBLE_EQ(v[3][2], 0.0);

    ASSERT_DOUBLE_EQ(rmass[0], 4.0);

    ASSERT_DOUBLE_EQ(rmass[1], 4.0);

    ASSERT_DOUBLE_EQ(rmass[2], 2.4);

    ASSERT_DOUBLE_EQ(rmass[3], 2.4);

    ASSERT_DOUBLE_EQ(omega[0][0], -0.5);

    ASSERT_DOUBLE_EQ(omega[0][1], 0.1);

    ASSERT_DOUBLE_EQ(omega[0][2], 0.1);

    ASSERT_DOUBLE_EQ(omega[1][0], 0.5);

    ASSERT_DOUBLE_EQ(omega[1][1], -0.1);

    ASSERT_DOUBLE_EQ(omega[1][2], -0.1);

    ASSERT_DOUBLE_EQ(omega[2][0], -1.0);

    ASSERT_DOUBLE_EQ(omega[2][1], 0.0);

    ASSERT_DOUBLE_EQ(omega[2][2], 0.0);

    ASSERT_DOUBLE_EQ(omega[3][0], 0.0);

    ASSERT_DOUBLE_EQ(omega[3][1], 1.0);

    ASSERT_DOUBLE_EQ(omega[3][2], 0.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);

    ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);

    ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);

    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);

    ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);

    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4.0);

    ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4.0);

    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);

    ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4);

    ASSERT_DOUBLE_EQ(omega[GETIDX(1)][0], -0.5);

    ASSERT_DOUBLE_EQ(omega[GETIDX(1)][1], 0.1);

    ASSERT_DOUBLE_EQ(omega[GETIDX(1)][2], 0.1);

    ASSERT_DOUBLE_EQ(omega[GETIDX(2)][0], 0.5);

    ASSERT_DOUBLE_EQ(omega[GETIDX(2)][1], -0.1);

    ASSERT_DOUBLE_EQ(omega[GETIDX(2)][2], -0.1);

    ASSERT_DOUBLE_EQ(omega[GETIDX(3)][0], -1.0);

    ASSERT_DOUBLE_EQ(omega[GETIDX(3)][1], 0.0);

    ASSERT_DOUBLE_EQ(omega[GETIDX(3)][2], 0.0);

    ASSERT_DOUBLE_EQ(omega[GETIDX(4)][0], 0.0);

    ASSERT_DOUBLE_EQ(omega[GETIDX(4)][1], 1.0);

    ASSERT_DOUBLE_EQ(omega[GETIDX(4)][2], 0.0);



    if (!verbose) ::testing::internal::CaptureStdout();

    lmp->input->one("pair_coeff * *");
@@ -1044,45 +1124,41 @@ 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");

    ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));

    EXPECT_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_ids");

    if (!verbose) ::testing::internal::GetCapturedStdout();

    ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere"));

    ASSERT_NE(lmp->atom->avec, nullptr);

    ASSERT_EQ(lmp->atom->natoms, 2);

    ASSERT_EQ(lmp->atom->nlocal, 2);

    ASSERT_EQ(lmp->atom->natoms, 4);

    ASSERT_EQ(lmp->atom->nlocal, 4);

    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->ntypes, 2);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 0);

    ASSERT_EQ(lmp->atom->map_tag_max, 3);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);

    ASSERT_EQ(lmp->atom->map_tag_max, 4);



    x = lmp->atom->x;

    v = lmp->atom->v;

    rmass = lmp->atom->rmass;

    omega = lmp->atom->omega;

    ASSERT_DOUBLE_EQ(x[0][0], -2.0);

    ASSERT_DOUBLE_EQ(x[0][1], 2.0);

    ASSERT_DOUBLE_EQ(x[0][2], 0.1);

    ASSERT_DOUBLE_EQ(x[1][0], 2.0);

    ASSERT_DOUBLE_EQ(x[1][1], 2.0);

    ASSERT_DOUBLE_EQ(x[1][2], -0.1);

    ASSERT_DOUBLE_EQ(v[0][0], 0.0);

    ASSERT_DOUBLE_EQ(v[0][1], 0.0);

    ASSERT_DOUBLE_EQ(v[0][2], 0.0);

    ASSERT_DOUBLE_EQ(v[1][0], 0.0);

    ASSERT_DOUBLE_EQ(v[1][1], 0.0);

    ASSERT_DOUBLE_EQ(v[1][2], 0.0);

    ASSERT_DOUBLE_EQ(rmass[0], 4.0);

    ASSERT_DOUBLE_EQ(rmass[1], 2.4);

    ASSERT_DOUBLE_EQ(omega[0][0], -0.5);

    ASSERT_DOUBLE_EQ(omega[0][1], 0.1);

    ASSERT_DOUBLE_EQ(omega[0][2], 0.1);

    ASSERT_DOUBLE_EQ(omega[1][0], -1.0);

    ASSERT_DOUBLE_EQ(omega[1][1], 0.0);

    ASSERT_DOUBLE_EQ(omega[1][2], 0.0);

    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4.0);

    ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 2.4);

    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 4.0);

    ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4);

    ASSERT_DOUBLE_EQ(omega[GETIDX(1)][0], -0.5);

    ASSERT_DOUBLE_EQ(omega[GETIDX(1)][1], 0.1);

    ASSERT_DOUBLE_EQ(omega[GETIDX(1)][2], 0.1);

    ASSERT_DOUBLE_EQ(omega[GETIDX(2)][0], -1.0);

    ASSERT_DOUBLE_EQ(omega[GETIDX(2)][1], 0.0);

    ASSERT_DOUBLE_EQ(omega[GETIDX(2)][2], 0.0);

    ASSERT_DOUBLE_EQ(omega[GETIDX(3)][0], -0.5);

    ASSERT_DOUBLE_EQ(omega[GETIDX(3)][1], 0.1);

    ASSERT_DOUBLE_EQ(omega[GETIDX(3)][2], 0.1);

    ASSERT_DOUBLE_EQ(omega[GETIDX(4)][0], -1.0);

    ASSERT_DOUBLE_EQ(omega[GETIDX(4)][1], 0.0);

    ASSERT_DOUBLE_EQ(omega[GETIDX(4)][2], 0.0);

}



} // namespace LAMMPS_NS

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