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add region tests and a few more death tests for lattice commands

This commit is contained in:
Axel Kohlmeyer 2020-08-12 21:51:21 -04:00
parent 6eb6ab308b
commit ba793f2e56
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GPG Key ID: D9B44E93BF0C375A
1 changed files with 116 additions and 2 deletions
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118
unittest/commands/test_lattice_region.cpp
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@ -153,6 +153,8 @@ TEST_F(LatticeRegionTest, lattice_sc)
lmp->input->one("lattice sc 1.0 origin 1.0 1.0 1.0"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*",
lmp->input->one("lattice sc 1.0 origin 1.0"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*",
lmp->input->one("lattice sc 1.0 origin 0.0 0.0 0.0 xxx"););
TEST_FAILURE(".*ERROR: Expected floating point.*",
lmp->input->one("lattice sc 1.0 origin xxx 1.0 1.0"););
TEST_FAILURE(".*ERROR: Lattice orient vectors are not orthogonal.*",
@ -354,6 +356,10 @@ TEST_F(LatticeRegionTest, lattice_sq)
ASSERT_EQ(lattice->basis[0][1], 0.0);
ASSERT_EQ(lattice->basis[0][2], 0.0);
TEST_FAILURE(
".*ERROR: Lattice settings are not compatible with 2d simulation.*",
lmp->input->one("lattice sq 1.0 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 3");
if (!verbose) ::testing::internal::GetCapturedStdout();
@ -491,8 +497,7 @@ TEST_F(LatticeRegionTest, lattice_custom)
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: No basis atoms in lattice.*",
lmp->input->one("lattice custom 1.0"););
TEST_FAILURE(".*ERROR: No basis atoms in lattice.*", lmp->input->one("lattice custom 1.0"););
TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
lmp->input->one("lattice custom 1.0 origin 0.5 0.5 0.5 basis 0.0 0.0 0.0"););
TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
@ -528,6 +533,7 @@ TEST_F(LatticeRegionTest, region_block_lattice)
lmp->input->one("create_atoms 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 8);
ASSERT_DOUBLE_EQ(x[0][0], 0.0);
@ -552,6 +558,7 @@ TEST_F(LatticeRegionTest, region_block_box)
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 1);
@ -560,6 +567,113 @@ TEST_F(LatticeRegionTest, region_block_box)
ASSERT_DOUBLE_EQ(x[0][2], 1.125);
}
TEST_F(LatticeRegionTest, region_cone)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region box cone x 1.0 1.0 0.5 2.1 0.0 2.0");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region box");
lmp->input->one("write_dump all atom init.lammpstrj");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 42);
}
TEST_F(LatticeRegionTest, region_cylinder)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region box cylinder z 1.0 1.0 2.1 0.0 2.0 ");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 114);
}
TEST_F(LatticeRegionTest, region_prism)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice bcc 2.5 origin 0.75 0.75 0.75");
lmp->input->one("region box prism 0 2 0 2 0 2 0.5 0.0 0.0");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 1);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 16);
}
TEST_F(LatticeRegionTest, region_sphere)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region box sphere 1.0 1.0 1.0 1.1");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 14);
}
TEST_F(LatticeRegionTest, region_union)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region part1 sphere 2.0 1.0 1.0 1.1");
lmp->input->one("region part2 block 0.0 2.0 0.0 2.0 0.0 2.0");
lmp->input->one("region box union 2 part1 part2");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 67);
}
TEST_F(LatticeRegionTest, region_intersect)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region part1 sphere 2.0 1.0 1.0 1.8");
lmp->input->one("region part2 block 0.0 2.0 0.0 2.0 0.0 2.0");
lmp->input->one("region box intersect 2 part1 part2");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 21);
}
TEST_F(LatticeRegionTest, region_plane)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region box block 0.0 2.0 0.0 2.0 0.0 2.0");
lmp->input->one("region part1 plane 0.5 1.0 0.0 0.75 0.0 0.0");
lmp->input->one("region part2 plane 1.5 1.0 0.0 0.75 0.0 0.0 side out");
lmp->input->one("region atoms intersect 2 part1 part2");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region atoms");
lmp->input->one("write_dump all atom init.lammpstrj");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 16);
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)