diff --git a/unittest/commands/test_lattice_region.cpp b/unittest/commands/test_lattice_region.cpp index fdbc8951ed..3266c12f38 100644 --- a/unittest/commands/test_lattice_region.cpp +++ b/unittest/commands/test_lattice_region.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "atom.h" #include "domain.h" #include "fmt/format.h" #include "info.h" @@ -112,12 +113,23 @@ TEST_F(LatticeRegionTest, lattice_none) TEST_F(LatticeRegionTest, lattice_sc) { ::testing::internal::CaptureStdout(); - lmp->input->one("lattice sc 2.0"); + lmp->input->one("lattice sc 1.0 spacing 1.5 2.0 3.0"); auto output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; + ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 1.50* 2.0* 3.0*.*")); + + auto lattice = lmp->domain->lattice; + ASSERT_EQ(lattice->xlattice, 1.5); + ASSERT_EQ(lattice->ylattice, 2.0); + ASSERT_EQ(lattice->zlattice, 3.0); + + ::testing::internal::CaptureStdout(); + lmp->input->one("lattice sc 2.0"); + output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 2.0* 2.0* 2.0*.*")); - auto lattice = lmp->domain->lattice; + lattice = lmp->domain->lattice; ASSERT_EQ(lattice->style, Lattice::SC); ASSERT_EQ(lattice->xlattice, 2.0); ASSERT_EQ(lattice->ylattice, 2.0); @@ -143,6 +155,10 @@ 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");); + TEST_FAILURE(".*ERROR: Lattice orient vectors are not orthogonal.*", + lmp->input->one("lattice sc 1.0 orient x 2 2 0");); + TEST_FAILURE(".*ERROR: Lattice orient vectors are not right-handed.*", + lmp->input->one("lattice sc 1.0 orient y 0 -1 0");); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units lj"); @@ -215,6 +231,98 @@ TEST_F(LatticeRegionTest, lattice_fcc) lmp->input->one("lattice fcc 1.0");); } +TEST_F(LatticeRegionTest, lattice_hcp) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice hcp 3.0 orient z 0 0 1"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + auto lattice = lmp->domain->lattice; + ASSERT_EQ(lattice->style, Lattice::HCP); + ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0); + ASSERT_DOUBLE_EQ(lattice->ylattice, 3.0 * sqrt(3.0)); + ASSERT_DOUBLE_EQ(lattice->zlattice, 2.0 * sqrt(6.0)); + 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_DOUBLE_EQ(lattice->basis[2][1], 5.0 / 6.0); + ASSERT_EQ(lattice->basis[2][2], 0.5); + ASSERT_EQ(lattice->basis[3][0], 0.0); + ASSERT_DOUBLE_EQ(lattice->basis[3][1], 1.0 / 3.0); + ASSERT_EQ(lattice->basis[3][2], 0.5); + ASSERT_EQ(lattice->a1[0], 1.0); + ASSERT_EQ(lattice->a1[1], 0.0); + ASSERT_EQ(lattice->a1[2], 0.0); + ASSERT_EQ(lattice->a2[0], 0.0); + ASSERT_DOUBLE_EQ(lattice->a2[1], sqrt(3.0)); + ASSERT_EQ(lattice->a2[2], 0.0); + ASSERT_EQ(lattice->a3[0], 0.0); + ASSERT_EQ(lattice->a3[1], 0.0); + ASSERT_DOUBLE_EQ(lattice->a3[2], sqrt(8.0 / 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 hcp 1.0");); +} + +TEST_F(LatticeRegionTest, lattice_diamond) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice diamond 4.1 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + auto lattice = lmp->domain->lattice; + ASSERT_EQ(lattice->style, Lattice::DIAMOND); + ASSERT_DOUBLE_EQ(lattice->xlattice, 6.6952719636073539); + ASSERT_DOUBLE_EQ(lattice->ylattice, 5.7982756057296889); + ASSERT_DOUBLE_EQ(lattice->zlattice, 7.1014083110323973); + ASSERT_EQ(lattice->nbasis, 8); + 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], 0.0); + ASSERT_EQ(lattice->basis[1][1], 0.5); + ASSERT_EQ(lattice->basis[1][2], 0.5); + 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], 0.5); + ASSERT_EQ(lattice->basis[3][1], 0.5); + ASSERT_EQ(lattice->basis[3][2], 0.0); + ASSERT_EQ(lattice->basis[4][0], 0.25); + ASSERT_EQ(lattice->basis[4][1], 0.25); + ASSERT_EQ(lattice->basis[4][2], 0.25); + ASSERT_EQ(lattice->basis[5][0], 0.25); + ASSERT_EQ(lattice->basis[5][1], 0.75); + ASSERT_EQ(lattice->basis[5][2], 0.75); + ASSERT_EQ(lattice->basis[6][0], 0.75); + ASSERT_EQ(lattice->basis[6][1], 0.25); + ASSERT_EQ(lattice->basis[6][2], 0.75); + ASSERT_EQ(lattice->basis[7][0], 0.75); + ASSERT_EQ(lattice->basis[7][1], 0.75); + ASSERT_EQ(lattice->basis[7][2], 0.25); + ASSERT_EQ(lattice->a1[0], 1.0); + ASSERT_EQ(lattice->a1[1], 0.0); + ASSERT_EQ(lattice->a1[2], 0.0); + ASSERT_EQ(lattice->a2[0], 0.0); + ASSERT_EQ(lattice->a2[1], 1.0); + ASSERT_EQ(lattice->a2[2], 0.0); + ASSERT_EQ(lattice->a3[0], 0.0); + ASSERT_EQ(lattice->a3[1], 0.0); + ASSERT_EQ(lattice->a3[2], 1.0); + + 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 diamond 1.0");); +} + TEST_F(LatticeRegionTest, lattice_sq) { if (!verbose) ::testing::internal::CaptureStdout(); @@ -264,6 +372,160 @@ TEST_F(LatticeRegionTest, lattice_sq2) lmp->input->one("lattice sq2 1.0");); } +TEST_F(LatticeRegionTest, lattice_hex) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("dimension 2"); + lmp->input->one("lattice hex 2.0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + auto lattice = lmp->domain->lattice; + ASSERT_EQ(lattice->style, Lattice::HEX); + ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0); + ASSERT_DOUBLE_EQ(lattice->ylattice, 3.4641016151377544); + 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); + ASSERT_EQ(lattice->a1[0], 1.0); + ASSERT_EQ(lattice->a1[1], 0.0); + ASSERT_EQ(lattice->a1[2], 0.0); + ASSERT_EQ(lattice->a2[0], 0.0); + ASSERT_DOUBLE_EQ(lattice->a2[1], sqrt(3.0)); + ASSERT_EQ(lattice->a2[2], 0.0); + ASSERT_EQ(lattice->a3[0], 0.0); + ASSERT_EQ(lattice->a3[1], 0.0); + ASSERT_EQ(lattice->a3[2], 1.0); + + 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 hex 1.0");); +} + +TEST_F(LatticeRegionTest, lattice_custom) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("variable a equal 4.34"); + lmp->input->one("variable b equal $a*sqrt(3.0)"); + lmp->input->one("variable c equal $a*sqrt(8.0/3.0)"); + lmp->input->one("variable t equal 1.0/3.0"); + lmp->input->one("variable f equal 5.0/6.0"); + lmp->input->one("lattice custom 1.0 " + "a1 $a 0.0 0.0 " + "a2 0.0 $b 0.0 " + "a3 0.0 0.0 $c " + "basis 0.0 0.0 0.0 " + "basis 0.5 0.5 0.0 " + "basis $t 0.0 0.5 " + "basis $f 0.5 0.5 " + "basis 0.0 0.0 0.625 " + "basis 0.5 0.5 0.625 " + "basis $t 0.0 0.125 " + "basis $f 0.5 0.125 "); + if (!verbose) ::testing::internal::GetCapturedStdout(); + auto lattice = lmp->domain->lattice; + ASSERT_EQ(lattice->style, Lattice::CUSTOM); + EXPECT_DOUBLE_EQ(lattice->xlattice, 4.34); + EXPECT_DOUBLE_EQ(lattice->ylattice, 4.34 * sqrt(3.0)); + EXPECT_DOUBLE_EQ(lattice->zlattice, 4.34 * sqrt(8.0 / 3.0)); + ASSERT_EQ(lattice->nbasis, 8); + EXPECT_DOUBLE_EQ(lattice->basis[0][0], 0.0); + EXPECT_DOUBLE_EQ(lattice->basis[0][1], 0.0); + EXPECT_DOUBLE_EQ(lattice->basis[0][2], 0.0); + EXPECT_DOUBLE_EQ(lattice->basis[1][0], 0.5); + EXPECT_DOUBLE_EQ(lattice->basis[1][1], 0.5); + EXPECT_DOUBLE_EQ(lattice->basis[1][2], 0.0); + EXPECT_NEAR(lattice->basis[2][0], 1.0 / 3.0, 1.0e-14); + EXPECT_DOUBLE_EQ(lattice->basis[2][1], 0.0); + EXPECT_DOUBLE_EQ(lattice->basis[2][2], 0.5); + EXPECT_DOUBLE_EQ(lattice->basis[3][0], 5.0 / 6.0); + EXPECT_DOUBLE_EQ(lattice->basis[3][1], 0.5); + EXPECT_DOUBLE_EQ(lattice->basis[3][2], 0.5); + EXPECT_DOUBLE_EQ(lattice->basis[4][0], 0.0); + EXPECT_DOUBLE_EQ(lattice->basis[4][1], 0.0); + EXPECT_DOUBLE_EQ(lattice->basis[4][2], 0.625); + EXPECT_DOUBLE_EQ(lattice->basis[5][0], 0.5); + EXPECT_DOUBLE_EQ(lattice->basis[5][1], 0.5); + EXPECT_DOUBLE_EQ(lattice->basis[5][2], 0.625); + EXPECT_NEAR(lattice->basis[6][0], 1.0 / 3.0, 1.0e-14); + EXPECT_DOUBLE_EQ(lattice->basis[6][1], 0.0); + EXPECT_DOUBLE_EQ(lattice->basis[6][2], 0.125); + EXPECT_DOUBLE_EQ(lattice->basis[7][0], 5.0 / 6.0); + EXPECT_DOUBLE_EQ(lattice->basis[7][1], 0.5); + EXPECT_DOUBLE_EQ(lattice->basis[7][2], 0.125); + EXPECT_DOUBLE_EQ(lattice->a1[0], 4.34); + EXPECT_DOUBLE_EQ(lattice->a1[1], 0.0); + EXPECT_DOUBLE_EQ(lattice->a1[2], 0.0); + EXPECT_DOUBLE_EQ(lattice->a2[0], 0.0); + EXPECT_DOUBLE_EQ(lattice->a2[1], 4.34 * sqrt(3.0)); + EXPECT_DOUBLE_EQ(lattice->a2[2], 0.0); + EXPECT_DOUBLE_EQ(lattice->a3[0], 0.0); + EXPECT_DOUBLE_EQ(lattice->a3[1], 0.0); + EXPECT_DOUBLE_EQ(lattice->a3[2], 4.34 * sqrt(8.0 / 3.0)); +} + +TEST_F(LatticeRegionTest, region_fail) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice none 2.0"); + lmp->input->one("region box block 0 1 0 1 0 1"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + TEST_FAILURE(".*ERROR: Create_atoms command before simulation box is defined.*", + lmp->input->one("create_atoms 1 box");); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("create_box 1 box"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + TEST_FAILURE(".*ERROR: Cannot create atoms with undefined lattice.*", + lmp->input->one("create_atoms 1 box");); +} + +TEST_F(LatticeRegionTest, region_block_lattice) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice sc 1.5"); + lmp->input->one("region box block 0 2 0 2 0 2 units lattice"); + lmp->input->one("create_box 1 box"); + lmp->input->one("create_atoms 1 box"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + auto x = lmp->atom->x; + ASSERT_EQ(lmp->atom->natoms, 8); + ASSERT_DOUBLE_EQ(x[0][0], 0.0); + ASSERT_DOUBLE_EQ(x[0][1], 0.0); + ASSERT_DOUBLE_EQ(x[0][2], 0.0); + ASSERT_DOUBLE_EQ(x[1][0], 1.5); + ASSERT_DOUBLE_EQ(x[1][1], 0.0); + ASSERT_DOUBLE_EQ(x[1][2], 0.0); + ASSERT_DOUBLE_EQ(x[2][0], 0.0); + ASSERT_DOUBLE_EQ(x[2][1], 1.5); + ASSERT_DOUBLE_EQ(x[2][2], 0.0); + ASSERT_DOUBLE_EQ(x[3][0], 1.5); + ASSERT_DOUBLE_EQ(x[3][1], 1.5); + ASSERT_DOUBLE_EQ(x[3][2], 0.0); +} + +TEST_F(LatticeRegionTest, region_block_box) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("lattice sc 1.5 origin 0.75 0.75 0.75"); + lmp->input->one("region box block 0 2 0 2 0 2 units box"); + lmp->input->one("create_box 1 box"); + lmp->input->one("create_atoms 1 box"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + auto x = lmp->atom->x; + ASSERT_EQ(lmp->atom->natoms, 1); + ASSERT_DOUBLE_EQ(x[0][0], 1.125); + ASSERT_DOUBLE_EQ(x[0][1], 1.125); + ASSERT_DOUBLE_EQ(x[0][2], 1.125); +} + } // namespace LAMMPS_NS int main(int argc, char **argv)