Unverified Commit 1cd2dfee authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

add more lattices

parent 5c5774c8

unittest/commands/test_lattice_region.cpp

+110 −2
Original line number Diff line number Diff line
@@ -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)
@@ -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

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