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add more lattices

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This commit is contained in:
Axel Kohlmeyer
2020-08-12 16:35:07 -04:00
parent 5c5774c8a4
commit 1cd2dfee3f
1 changed files with 110 additions and 2 deletions
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112
unittest/commands/test_lattice_region.cpp
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@ -99,6 +99,14 @@ TEST_F(LatticeRegionTest, lattice_none)
TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice xxx"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice none 1.0 origin"););
TEST_FAILURE(".*ERROR: Expected floating point.*", lmp->input->one("lattice none xxx"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units lj");
lmp->input->one("lattice none 1.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lattice->xlattice, 1.0);
ASSERT_EQ(lattice->ylattice, 1.0);
ASSERT_EQ(lattice->zlattice, 1.0);
}
TEST_F(LatticeRegionTest, lattice_sc)
@ -135,6 +143,20 @@ TEST_F(LatticeRegionTest, lattice_sc)
lmp->input->one("lattice sc 1.0 origin 1.0"););
TEST_FAILURE(".*ERROR: Expected floating point.*",
lmp->input->one("lattice sc 1.0 origin xxx 1.0 1.0"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units lj");
lmp->input->one("lattice sc 2.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_DOUBLE_EQ(lattice->xlattice, pow(0.5, 1.0 / 3.0));
ASSERT_DOUBLE_EQ(lattice->ylattice, pow(0.5, 1.0 / 3.0));
ASSERT_DOUBLE_EQ(lattice->zlattice, pow(0.5, 1.0 / 3.0));
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice sc 1.0"););
}
TEST_F(LatticeRegionTest, lattice_bcc)
@ -144,8 +166,8 @@ TEST_F(LatticeRegionTest, lattice_bcc)
if (!verbose) ::testing::internal::GetCapturedStdout();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::BCC);
ASSERT_DOUBLE_EQ(lattice->xlattice, sqrt(2.0)*4.2);
ASSERT_DOUBLE_EQ(lattice->ylattice, sqrt(2.0)*4.2);
ASSERT_DOUBLE_EQ(lattice->xlattice, sqrt(2.0) * 4.2);
ASSERT_DOUBLE_EQ(lattice->ylattice, sqrt(2.0) * 4.2);
ASSERT_DOUBLE_EQ(lattice->zlattice, 4.2);
ASSERT_EQ(lattice->nbasis, 2);
ASSERT_EQ(lattice->basis[0][0], 0.0);
@ -154,6 +176,92 @@ TEST_F(LatticeRegionTest, lattice_bcc)
ASSERT_EQ(lattice->basis[1][0], 0.5);
ASSERT_EQ(lattice->basis[1][1], 0.5);
ASSERT_EQ(lattice->basis[1][2], 0.5);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice bcc 1.0"););
}
TEST_F(LatticeRegionTest, lattice_fcc)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 3.5 origin 0.5 0.5 0.5");
if (!verbose) ::testing::internal::GetCapturedStdout();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::FCC);
ASSERT_DOUBLE_EQ(lattice->xlattice, 3.5);
ASSERT_DOUBLE_EQ(lattice->ylattice, 3.5);
ASSERT_DOUBLE_EQ(lattice->zlattice, 3.5);
ASSERT_EQ(lattice->nbasis, 4);
ASSERT_EQ(lattice->basis[0][0], 0.0);
ASSERT_EQ(lattice->basis[0][1], 0.0);
ASSERT_EQ(lattice->basis[0][2], 0.0);
ASSERT_EQ(lattice->basis[1][0], 0.5);
ASSERT_EQ(lattice->basis[1][1], 0.5);
ASSERT_EQ(lattice->basis[1][2], 0.0);
ASSERT_EQ(lattice->basis[2][0], 0.5);
ASSERT_EQ(lattice->basis[2][1], 0.0);
ASSERT_EQ(lattice->basis[2][2], 0.5);
ASSERT_EQ(lattice->basis[3][0], 0.0);
ASSERT_EQ(lattice->basis[3][1], 0.5);
ASSERT_EQ(lattice->basis[3][2], 0.5);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice fcc 1.0"););
}
TEST_F(LatticeRegionTest, lattice_sq)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
lmp->input->one("lattice sq 3.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::SQ);
ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0);
ASSERT_DOUBLE_EQ(lattice->ylattice, 3.0);
ASSERT_DOUBLE_EQ(lattice->zlattice, 3.0);
ASSERT_EQ(lattice->nbasis, 1);
ASSERT_EQ(lattice->basis[0][0], 0.0);
ASSERT_EQ(lattice->basis[0][1], 0.0);
ASSERT_EQ(lattice->basis[0][2], 0.0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 3");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice sq 1.0"););
}
TEST_F(LatticeRegionTest, lattice_sq2)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
lmp->input->one("lattice sq2 2.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::SQ2);
ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0);
ASSERT_DOUBLE_EQ(lattice->ylattice, 2.0);
ASSERT_DOUBLE_EQ(lattice->zlattice, 2.0);
ASSERT_EQ(lattice->nbasis, 2);
ASSERT_EQ(lattice->basis[0][0], 0.0);
ASSERT_EQ(lattice->basis[0][1], 0.0);
ASSERT_EQ(lattice->basis[0][2], 0.0);
ASSERT_EQ(lattice->basis[1][0], 0.5);
ASSERT_EQ(lattice->basis[1][1], 0.5);
ASSERT_EQ(lattice->basis[1][2], 0.0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 3");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice sq2 1.0"););
}
} // namespace LAMMPS_NS