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add tests for atom style charge

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This commit is contained in:
Axel Kohlmeyer
2020-06-17 21:17:42 -04:00
parent a200756d7b
commit 753eb9b76d
2 changed files with 136 additions and 4 deletions
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8
unittest/formats/CMakeLists.txt
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@ -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)

132
unittest/formats/test_atom_styles.cpp
View File

@ -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