diff --git a/unittest/formats/CMakeLists.txt b/unittest/formats/CMakeLists.txt index 96b3abee62..aaf6731855 100644 --- a/unittest/formats/CMakeLists.txt +++ b/unittest/formats/CMakeLists.txt @@ -1,13 +1,13 @@ +add_executable(test_atom_styles test_atom_styles.cpp) +target_link_libraries(test_atom_styles PRIVATE lammps GTest::GMock GTest::GTest) +add_test(NAME AtomStyles COMMAND test_atom_styles WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + add_executable(test_potential_file_reader test_potential_file_reader.cpp) target_link_libraries(test_potential_file_reader PRIVATE lammps GTest::GMock GTest::GTest) add_test(NAME PotentialFileReader COMMAND test_potential_file_reader WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(PotentialFileReader PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") -add_executable(test_atom_styles test_atom_styles.cpp) -target_link_libraries(test_atom_styles PRIVATE lammps GTest::GMock GTest::GTest) -add_test(NAME AtomStyles COMMAND test_atom_styles WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - if (PKG_MANYBODY) add_executable(test_eim_potential_file_reader test_eim_potential_file_reader.cpp) target_link_libraries(test_eim_potential_file_reader PRIVATE lammps GTest::GMock GTest::GTest) diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index bed60fb1c7..93ff1c4b1d 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -594,6 +594,138 @@ TEST_F(AtomStyleTest, charge) ASSERT_EQ(lmp->atom->map_style, 0); ASSERT_EQ(lmp->atom->map_user, 0); ASSERT_EQ(lmp->atom->map_tag_max, -1); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("create_box 2 box"); + lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); + lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1"); + lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1"); + lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1"); + lmp->input->one("mass 1 4.0"); + lmp->input->one("mass 2 2.4"); + lmp->input->one("set atom 1 charge -0.5"); + lmp->input->one("set atom 2 charge 0.5"); + lmp->input->one("set atom 3 charge -1.0"); + lmp->input->one("set atom 4 charge 1.0"); + lmp->input->one("pair_coeff * *"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge")); + ASSERT_NE(lmp->atom->avec, nullptr); + 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_NE(lmp->atom->mass, nullptr); + ASSERT_NE(lmp->atom->mass_setflag, nullptr); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("pair_coeff * *"); + lmp->input->one("write_data test_atom_styles.data nocoeff"); + lmp->input->one("clear"); + lmp->input->one("atom_style charge"); + lmp->input->one("pair_style zero 4.0"); + lmp->input->one("units real"); + lmp->input->one("atom_modify map array"); + lmp->input->one("read_data test_atom_styles.data"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge")); + ASSERT_NE(lmp->atom->avec, nullptr); + 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->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_user, 1); + ASSERT_EQ(lmp->atom->map_tag_max, 4); + + 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(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("pair_coeff * *"); + lmp->input->one("group two id 2:4:2"); + lmp->input->one("delete_atoms group two compress no"); + lmp->input->one("write_restart test_atom_styles.restart"); + lmp->input->one("clear"); + lmp->input->one("read_restart test_atom_styles.restart"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge")); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_EQ(lmp->atom->natoms, 2); + ASSERT_EQ(lmp->atom->nlocal, 2); + 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); + + 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(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); } } // namespace LAMMPS_NS