Unverified Commit 753eb9b7 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

add tests for atom style charge

parent a200756d

unittest/formats/CMakeLists.txt

+4 −4
Original line number Diff line number Diff line 


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)

unittest/formats/test_atom_styles.cpp

+132 −0
Original line number Diff line number Diff line
@@ -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

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