diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index 9e75536b8b..0a5a7af238 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -763,7 +763,7 @@ TEST(AngleStyle, single) // gather some information and skip if unsupported int nangletypes = lmp->atom->nangletypes; int molecular = lmp->atom->molecular; - if (molecular != 1) { + if (molecular != Atom::MOLECULAR) { std::cerr << "Only simple molecular atom styles are supported\n"; if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp index 77a9fa98aa..7faa0394d7 100644 --- a/unittest/force-styles/test_bond_style.cpp +++ b/unittest/force-styles/test_bond_style.cpp @@ -762,7 +762,7 @@ TEST(BondStyle, single) // gather some information and skip if unsupported int nbondtypes = lmp->atom->nbondtypes; int molecular = lmp->atom->molecular; - if (molecular != 1) { + if (molecular != Atom::MOLECULAR) { std::cerr << "Only simple molecular atom styles are supported\n"; if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp index b86c6bd667..707568dcb7 100644 --- a/unittest/force-styles/test_pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -1082,7 +1082,7 @@ TEST(PairStyle, single) // gather some information and skip if unsupported int ntypes = lmp->atom->ntypes; int molecular = lmp->atom->molecular; - if (molecular > 1) { + if (molecular > Atom::MOLECULAR) { std::cerr << "Only atomic and simple molecular atom styles are supported\n"; if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); @@ -1146,7 +1146,7 @@ TEST(PairStyle, single) command("boundary p p p"); command("newton ${newton_pair} ${newton_bond}"); - if (molecular) { + if (molecular == Atom::MOLECULAR) { command("special_bonds lj/coul " "${bond_factor} ${angle_factor} ${dihedral_factor}"); } @@ -1155,7 +1155,7 @@ TEST(PairStyle, single) command("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box"); auto cmd = fmt::format("create_box {} box", ntypes); - if (molecular) { + if (molecular == Atom::MOLECULAR) { cmd += " bond/types 1" " extra/bond/per/atom 1" " extra/special/per/atom 1"; @@ -1181,7 +1181,7 @@ TEST(PairStyle, single) command("set atom 2 mol 2"); command("special_bonds lj/coul 1.0 1.0 1.0"); - if (molecular) { + if (molecular == Atom::MOLECULAR) { command("create_bonds single/bond 1 1 2"); command("bond_style zero"); command("bond_coeff 1 2.0"); diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 80ee3926c8..12171ae1d3 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -98,7 +98,7 @@ TEST_F(AtomStyleTest, atomic) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nmax, 1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->nellipsoids, 0); ASSERT_EQ(lmp->atom->nlines, 0); ASSERT_EQ(lmp->atom->ntris, 0); @@ -275,7 +275,7 @@ TEST_F(AtomStyleTest, atomic) ASSERT_EQ(lmp->atom->extra_border, nullptr); ASSERT_EQ(lmp->atom->extra, nullptr); ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, 0); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE); ASSERT_EQ(lmp->atom->map_user, 0); ASSERT_EQ(lmp->atom->map_tag_max, -1); @@ -291,7 +291,7 @@ TEST_F(AtomStyleTest, atomic) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nmax, 1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 0); ASSERT_EQ(lmp->atom->molecule_flag, 0); @@ -319,13 +319,13 @@ TEST_F(AtomStyleTest, atomic) 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->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_NE(lmp->atom->mass, nullptr); ASSERT_NE(lmp->atom->mass_setflag, nullptr); ASSERT_NE(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, 2); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_HASH); ASSERT_EQ(lmp->atom->map_user, 2); ASSERT_EQ(lmp->atom->map_tag_max, 4); if (!verbose) ::testing::internal::CaptureStdout(); @@ -345,7 +345,7 @@ TEST_F(AtomStyleTest, atomic) 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->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 2); auto x = lmp->atom->x; @@ -380,7 +380,7 @@ TEST_F(AtomStyleTest, atomic) ASSERT_NEAR(lmp->atom->mass[2], 2.4, 1.0e-14); ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); - ASSERT_EQ(lmp->atom->map_style, 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 4); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); @@ -400,7 +400,7 @@ TEST_F(AtomStyleTest, atomic) 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->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); @@ -423,7 +423,7 @@ TEST_F(AtomStyleTest, atomic) ASSERT_NEAR(lmp->atom->mass[2], 2.4, 1.0e-14); ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); - ASSERT_EQ(lmp->atom->map_style, 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 3); if (!verbose) ::testing::internal::CaptureStdout(); @@ -501,7 +501,7 @@ TEST_F(AtomStyleTest, charge) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nmax, 1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->nellipsoids, 0); ASSERT_EQ(lmp->atom->nlines, 0); ASSERT_EQ(lmp->atom->ntris, 0); @@ -678,7 +678,7 @@ TEST_F(AtomStyleTest, charge) ASSERT_EQ(lmp->atom->extra_border, nullptr); ASSERT_EQ(lmp->atom->extra, nullptr); ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, 0); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE); ASSERT_EQ(lmp->atom->map_user, 0); ASSERT_EQ(lmp->atom->map_tag_max, -1); @@ -703,7 +703,7 @@ TEST_F(AtomStyleTest, charge) 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->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_NE(lmp->atom->mass, nullptr); @@ -725,12 +725,12 @@ TEST_F(AtomStyleTest, charge) 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->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_EQ(lmp->atom->q_flag, 1); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); - ASSERT_EQ(lmp->atom->map_style, 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 4); @@ -787,7 +787,7 @@ TEST_F(AtomStyleTest, charge) 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->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); ASSERT_EQ(lmp->atom->map_tag_max, 3); @@ -852,7 +852,7 @@ TEST_F(AtomStyleTest, sphere) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nmax, 1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->nellipsoids, 0); ASSERT_EQ(lmp->atom->nlines, 0); ASSERT_EQ(lmp->atom->ntris, 0); @@ -1029,7 +1029,7 @@ TEST_F(AtomStyleTest, sphere) ASSERT_EQ(lmp->atom->extra_border, nullptr); ASSERT_EQ(lmp->atom->extra, nullptr); ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, 0); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE); ASSERT_EQ(lmp->atom->map_user, 0); ASSERT_EQ(lmp->atom->map_tag_max, -1); @@ -1056,7 +1056,7 @@ TEST_F(AtomStyleTest, sphere) 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->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_EQ(lmp->atom->mass, nullptr); @@ -1079,14 +1079,14 @@ TEST_F(AtomStyleTest, sphere) 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->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_EQ(lmp->atom->radius_flag, 1); ASSERT_EQ(lmp->atom->omega_flag, 1); ASSERT_EQ(lmp->atom->rmass_flag, 1); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); - ASSERT_EQ(lmp->atom->map_style, 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 4); @@ -1153,7 +1153,7 @@ TEST_F(AtomStyleTest, sphere) 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->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_tag_max, 4); @@ -1192,7 +1192,7 @@ TEST_F(AtomStyleTest, ellipsoid) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nmax, 1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->nellipsoids, 0); ASSERT_EQ(lmp->atom->nlines, 0); ASSERT_EQ(lmp->atom->ntris, 0); @@ -1369,7 +1369,7 @@ TEST_F(AtomStyleTest, ellipsoid) ASSERT_EQ(lmp->atom->extra_border, nullptr); ASSERT_EQ(lmp->atom->extra, nullptr); ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, 0); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE); ASSERT_EQ(lmp->atom->map_user, 0); ASSERT_EQ(lmp->atom->map_tag_max, -1); @@ -1400,7 +1400,7 @@ TEST_F(AtomStyleTest, ellipsoid) 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->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->nextra_grow, 0); ASSERT_EQ(lmp->atom->nextra_restart, 0); @@ -1437,13 +1437,13 @@ TEST_F(AtomStyleTest, ellipsoid) 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->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->ellipsoid_flag, 1); ASSERT_NE(lmp->atom->ellipsoid, nullptr); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); - ASSERT_EQ(lmp->atom->map_style, 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); @@ -1555,7 +1555,7 @@ TEST_F(AtomStyleTest, ellipsoid) ASSERT_EQ(lmp->atom->nellipsoids, 4); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); ASSERT_EQ(lmp->atom->map_tag_max, 12); @@ -1700,7 +1700,7 @@ TEST_F(AtomStyleTest, line) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nmax, 1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->nellipsoids, 0); ASSERT_EQ(lmp->atom->nlines, 0); ASSERT_EQ(lmp->atom->ntris, 0); @@ -1877,7 +1877,7 @@ TEST_F(AtomStyleTest, line) ASSERT_EQ(lmp->atom->extra_border, nullptr); ASSERT_EQ(lmp->atom->extra, nullptr); ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, 0); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE); ASSERT_EQ(lmp->atom->map_user, 0); ASSERT_EQ(lmp->atom->map_tag_max, -1); @@ -1908,7 +1908,7 @@ TEST_F(AtomStyleTest, line) 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->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->mass, nullptr); @@ -1933,13 +1933,13 @@ TEST_F(AtomStyleTest, line) 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->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->line_flag, 1); ASSERT_NE(lmp->atom->line, nullptr); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); - ASSERT_EQ(lmp->atom->map_style, 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); @@ -2033,7 +2033,7 @@ TEST_F(AtomStyleTest, line) ASSERT_EQ(lmp->atom->nlines, 4); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); ASSERT_EQ(lmp->atom->map_tag_max, 12); @@ -2137,7 +2137,7 @@ TEST_F(AtomStyleTest, tri) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nmax, 1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->nellipsoids, 0); ASSERT_EQ(lmp->atom->nlines, 0); ASSERT_EQ(lmp->atom->ntris, 0); @@ -2314,7 +2314,7 @@ TEST_F(AtomStyleTest, tri) ASSERT_EQ(lmp->atom->extra_border, nullptr); ASSERT_EQ(lmp->atom->extra, nullptr); ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, 0); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE); ASSERT_EQ(lmp->atom->map_user, 0); ASSERT_EQ(lmp->atom->map_tag_max, -1); @@ -2345,7 +2345,7 @@ TEST_F(AtomStyleTest, tri) 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->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->nextra_grow, 0); ASSERT_EQ(lmp->atom->nextra_restart, 0); @@ -2382,13 +2382,13 @@ TEST_F(AtomStyleTest, tri) 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->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->tri_flag, 1); ASSERT_NE(lmp->atom->tri, nullptr); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); - ASSERT_EQ(lmp->atom->map_style, 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); @@ -2543,7 +2543,7 @@ TEST_F(AtomStyleTest, tri) ASSERT_EQ(lmp->atom->ntris, 4); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); ASSERT_EQ(lmp->atom->map_tag_max, 12); @@ -2712,7 +2712,7 @@ TEST_F(AtomStyleTest, body_nparticle) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nmax, 1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->nellipsoids, 0); ASSERT_EQ(lmp->atom->nlines, 0); ASSERT_EQ(lmp->atom->ntris, 0); @@ -2889,7 +2889,7 @@ TEST_F(AtomStyleTest, body_nparticle) ASSERT_EQ(lmp->atom->extra_border, nullptr); ASSERT_EQ(lmp->atom->extra, nullptr); ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, 0); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE); ASSERT_EQ(lmp->atom->map_user, 0); ASSERT_EQ(lmp->atom->map_tag_max, -1); @@ -2951,7 +2951,7 @@ TEST_F(AtomStyleTest, body_nparticle) 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->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->nextra_grow, 0); ASSERT_EQ(lmp->atom->nextra_restart, 0); @@ -3126,13 +3126,13 @@ TEST_F(AtomStyleTest, body_nparticle) 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->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->body_flag, 1); ASSERT_NE(lmp->atom->body, nullptr); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); - ASSERT_EQ(lmp->atom->map_style, 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); @@ -3300,7 +3300,7 @@ TEST_F(AtomStyleTest, body_nparticle) ASSERT_EQ(lmp->atom->nbodies, 4); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); ASSERT_EQ(lmp->atom->map_tag_max, 12); @@ -3445,7 +3445,7 @@ TEST_F(AtomStyleTest, bond) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nmax, 1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); ASSERT_EQ(lmp->atom->nellipsoids, 0); ASSERT_EQ(lmp->atom->nlines, 0); ASSERT_EQ(lmp->atom->ntris, 0); @@ -3657,7 +3657,7 @@ TEST_F(AtomStyleTest, bond) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->nextra_grow, 0); ASSERT_EQ(lmp->atom->nextra_restart, 0); @@ -3701,11 +3701,11 @@ TEST_F(AtomStyleTest, bond) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); - ASSERT_EQ(lmp->atom->map_style, 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); @@ -3760,11 +3760,11 @@ TEST_F(AtomStyleTest, bond) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); - ASSERT_EQ(lmp->atom->map_style, 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); @@ -3854,7 +3854,7 @@ TEST_F(AtomStyleTest, bond) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); ASSERT_EQ(lmp->atom->map_tag_max, 12); @@ -3962,7 +3962,7 @@ TEST_F(AtomStyleTest, angle) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nmax, 1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); ASSERT_EQ(lmp->atom->nellipsoids, 0); ASSERT_EQ(lmp->atom->nlines, 0); ASSERT_EQ(lmp->atom->ntris, 0); @@ -4181,7 +4181,7 @@ TEST_F(AtomStyleTest, angle) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->nextra_grow, 0); ASSERT_EQ(lmp->atom->nextra_restart, 0); @@ -4227,11 +4227,11 @@ TEST_F(AtomStyleTest, angle) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); - ASSERT_EQ(lmp->atom->map_style, 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); @@ -4321,11 +4321,11 @@ TEST_F(AtomStyleTest, angle) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); - ASSERT_EQ(lmp->atom->map_style, 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); @@ -4416,7 +4416,7 @@ TEST_F(AtomStyleTest, angle) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); ASSERT_EQ(lmp->atom->map_tag_max, 12); @@ -4496,7 +4496,7 @@ TEST_F(AtomStyleTest, full_ellipsoid) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nmax, 1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); ASSERT_EQ(lmp->atom->nellipsoids, 0); ASSERT_EQ(lmp->atom->nlines, 0); ASSERT_EQ(lmp->atom->ntris, 0); @@ -4723,7 +4723,7 @@ TEST_F(AtomStyleTest, full_ellipsoid) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->nextra_grow, 0); ASSERT_EQ(lmp->atom->nextra_restart, 0); @@ -4769,13 +4769,13 @@ TEST_F(AtomStyleTest, full_ellipsoid) ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->ellipsoid_flag, 1); ASSERT_NE(lmp->atom->ellipsoid, nullptr); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); - ASSERT_EQ(lmp->atom->map_style, 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); @@ -4901,7 +4901,7 @@ TEST_F(AtomStyleTest, full_ellipsoid) ASSERT_EQ(lmp->atom->nellipsoids, 4); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); ASSERT_EQ(lmp->atom->map_tag_max, 12);