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expand tests on properties including custom properties

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This commit is contained in:
Axel Kohlmeyer
2024-08-30 10:29:41 -04:00
parent 6b1aec981e
commit f3f69da328
1 changed files with 75 additions and 9 deletions
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84
unittest/c-library/test_library_properties.cpp
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@ -49,6 +49,7 @@ protected:
if (verbose) std::cout << output;
EXPECT_THAT(output, StartsWith("LAMMPS ("));
}
void TearDown() override
{
::testing::internal::CaptureStdout();
@ -470,9 +471,9 @@ TEST_F(LibraryProperties, global)
EXPECT_EQ(lammps_extract_global_datatype(lmp, "xlattice"), LAMMPS_DOUBLE);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ylattice"), LAMMPS_DOUBLE);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "zlattice"), LAMMPS_DOUBLE);
auto *xlattice = (double *)lammps_extract_global(lmp, "xlattice");
auto *ylattice = (double *)lammps_extract_global(lmp, "ylattice");
auto *zlattice = (double *)lammps_extract_global(lmp, "zlattice");
auto *xlattice = (double *)lammps_extract_global(lmp, "xlattice");
auto *ylattice = (double *)lammps_extract_global(lmp, "ylattice");
auto *zlattice = (double *)lammps_extract_global(lmp, "zlattice");
EXPECT_NE(xlattice, nullptr);
EXPECT_NE(ylattice, nullptr);
EXPECT_NE(zlattice, nullptr);
@ -484,9 +485,9 @@ TEST_F(LibraryProperties, global)
lammps_command(lmp, "units real");
lammps_command(lmp, "lattice fcc 2.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
xlattice = (double *)lammps_extract_global(lmp, "xlattice");
ylattice = (double *)lammps_extract_global(lmp, "ylattice");
zlattice = (double *)lammps_extract_global(lmp, "zlattice");
xlattice = (double *)lammps_extract_global(lmp, "xlattice");
ylattice = (double *)lammps_extract_global(lmp, "ylattice");
zlattice = (double *)lammps_extract_global(lmp, "zlattice");
EXPECT_NE(xlattice, nullptr);
EXPECT_NE(ylattice, nullptr);
EXPECT_NE(zlattice, nullptr);
@ -695,10 +696,8 @@ class AtomProperties : public ::testing::Test {
protected:
void *lmp;
AtomProperties() = default;
;
AtomProperties() = default;
~AtomProperties() override = default;
;
void SetUp() override
{
@ -713,11 +712,26 @@ protected:
if (verbose) std::cout << output;
EXPECT_THAT(output, StartsWith("LAMMPS ("));
::testing::internal::CaptureStdout();
lammps_command(lmp, "fix props all property/atom i_one i2_two 2 d_three d2_four 2");
lammps_command(lmp, "fix rmass all property/atom mol q rmass ghost yes");
lammps_command(lmp, "region box block 0 2 0 2 0 2");
lammps_command(lmp, "create_box 1 box");
lammps_command(lmp, "mass 1 3.0");
lammps_command(lmp, "create_atoms 1 single 1.0 1.0 1.5");
lammps_command(lmp, "create_atoms 1 single 0.2 0.1 0.1");
lammps_command(lmp, "set group all mass 2.0");
lammps_command(lmp, "set atom 1 charge -1");
lammps_command(lmp, "set atom 2 charge 1");
lammps_command(lmp, "set atom 1 mol 2");
lammps_command(lmp, "set atom 2 mol 1");
lammps_command(lmp, "set atom 1 i_one -3");
lammps_command(lmp, "set atom 2 i_one 3");
lammps_command(lmp, "set atom 1 d_three -1.3");
lammps_command(lmp, "set atom 2 d_three 3.5");
lammps_command(lmp, "set atom 1 i_two[1] -3");
lammps_command(lmp, "set atom 2 i_two[2] 3");
lammps_command(lmp, "set atom * d_four[1] -1.3");
lammps_command(lmp, "set atom * d_four[2] 3.5");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
}
@ -743,6 +757,29 @@ TEST_F(AtomProperties, mass)
auto *mass = (double *)lammps_extract_atom(lmp, "mass");
ASSERT_NE(mass, nullptr);
ASSERT_DOUBLE_EQ(mass[1], 3.0);
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "rmass"), LAMMPS_DOUBLE);
mass = (double *)lammps_extract_atom(lmp, "rmass");
ASSERT_NE(mass, nullptr);
ASSERT_DOUBLE_EQ(mass[0], 2.0);
ASSERT_DOUBLE_EQ(mass[1], 2.0);
}
TEST_F(AtomProperties, charge)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "q"), LAMMPS_DOUBLE);
auto *charge = (double *)lammps_extract_atom(lmp, "q");
ASSERT_NE(charge, nullptr);
ASSERT_DOUBLE_EQ(charge[0], -1.0);
ASSERT_DOUBLE_EQ(charge[1], 1.0);
}
TEST_F(AtomProperties, molecule)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "molecule"), LAMMPS_TAGINT);
auto *molecule = (tagint *)lammps_extract_atom(lmp, "molecule");
ASSERT_NE(molecule, nullptr);
ASSERT_EQ(molecule[0], 2);
ASSERT_EQ(molecule[1], 1);
}
TEST_F(AtomProperties, id)
@ -776,6 +813,35 @@ TEST_F(AtomProperties, position)
EXPECT_DOUBLE_EQ(x[1][2], 0.1);
}
TEST_F(AtomProperties, custom)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "i_one"), LAMMPS_INT);
auto *one = (int *)lammps_extract_atom(lmp, "i_one");
ASSERT_NE(one, nullptr);
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "i2_two"), LAMMPS_INT_2D);
auto **two = (int **)lammps_extract_atom(lmp, "i2_two");
ASSERT_NE(two, nullptr);
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "d_three"), LAMMPS_DOUBLE);
auto *three = (double *)lammps_extract_atom(lmp, "d_three");
ASSERT_NE(three, nullptr);
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "d2_four"), LAMMPS_DOUBLE_2D);
auto **four = (double **)lammps_extract_atom(lmp, "d2_four");
ASSERT_NE(four, nullptr);
EXPECT_EQ(one[0], -3);
EXPECT_EQ(one[1], 3);
EXPECT_EQ(two[0][0], -3);
EXPECT_EQ(two[0][1], 0);
EXPECT_EQ(two[1][0], 0);
EXPECT_EQ(two[1][1], 3);
EXPECT_DOUBLE_EQ(three[0], -1.3);
EXPECT_DOUBLE_EQ(three[1], 3.5);
EXPECT_DOUBLE_EQ(four[0][0], -1.3);
EXPECT_DOUBLE_EQ(four[0][1], 3.5);
EXPECT_DOUBLE_EQ(four[1][0], -1.3);
EXPECT_DOUBLE_EQ(four[1][1], 3.5);
}
TEST(SystemSettings, kokkos)
{
if (!lammps_config_has_package("KOKKOS")) GTEST_SKIP();