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test lammps_extract_settings()

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This commit is contained in:
Axel Kohlmeyer
2020-09-14 20:53:19 -04:00
parent 1e54a9fcf1
commit d27d4912af
2 changed files with 57 additions and 3 deletions
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2
unittest/c-library/CMakeLists.txt
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@ -12,7 +12,7 @@ target_link_libraries(test_library_properties PRIVATE lammps GTest::GTest GTest:
target_compile_definitions(test_library_properties PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
add_test(LibraryProperties test_library_properties)
set(TEST_CONFIG_DEFS -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
set(TEST_CONFIG_DEFS "-DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR};-DLAMMPS_${LAMMPS_SIZES}")
set(PKG_COUNT 0)
foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES})
if(PKG_${PKG})

58
unittest/c-library/test_library_properties.cpp
View File

@ -140,8 +140,8 @@ TEST_F(LibraryProperties, box)
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellgamma"), 88.090847567003621);
boxlo[0] = -6.1;
boxhi[1] = 7.3;
xy = 0.1;
boxhi[1] = 7.3;
xy = 0.1;
lammps_reset_box(lmp, boxlo, boxhi, xy, yz, xz);
lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
EXPECT_DOUBLE_EQ(boxlo[0], -6.1);
@ -160,3 +160,57 @@ TEST_F(LibraryProperties, box)
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3390.3580784497199);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellgamma"), 89.61785205109274);
};
TEST_F(LibraryProperties, setting)
{
#if defined(LAMMPS_SMALLSMALL)
EXPECT_EQ(lammps_extract_setting(lmp, "bigint"), 4);
#else
EXPECT_EQ(lammps_extract_setting(lmp, "bigint"), 8);
#endif
#if defined(LAMMPS_BIGBIG)
EXPECT_EQ(lammps_extract_setting(lmp, "tagint"), 8);
EXPECT_EQ(lammps_extract_setting(lmp, "imageint"), 8);
#else
EXPECT_EQ(lammps_extract_setting(lmp, "tagint"), 4);
EXPECT_EQ(lammps_extract_setting(lmp, "imageint"), 4);
#endif
EXPECT_EQ(lammps_extract_setting(lmp, "box_exist"), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "dimension"), 2);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "dimension 3");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "UNKNOWN"), -1);
if (lammps_has_style(lmp, "atom", "full")) {
std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
if (!verbose) ::testing::internal::CaptureStdout();
lammps_file(lmp, input.c_str());
lammps_command(lmp, "run 2 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "triclinic"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "box_exist"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "dimension"), 3);
EXPECT_EQ(lammps_extract_setting(lmp, "nlocal"), 29);
EXPECT_EQ(lammps_extract_setting(lmp, "nghost"), 518);
EXPECT_EQ(lammps_extract_setting(lmp, "nall"), 547);
EXPECT_EQ(lammps_extract_setting(lmp, "nmax"), 16384);
EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "change_box all triclinic");
lammps_command(lmp, "fix rmass all property/atom rmass ghost yes");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "triclinic"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 1);
}
};