// unit tests for extracting Atom class data from a LAMMPS instance through the // Fortran wrapper #include "atom.h" #include "lammps.h" #include "library.h" #include #include #include #include #include "gtest/gtest.h" // prototypes for Fortran reverse wrapper functions extern "C" { void *f_lammps_with_args(); void f_lammps_close(); void f_lammps_setup_extract_atom(); double f_lammps_extract_atom_mass(); int f_lammps_extract_atom_mass_size(); int f_lammps_extract_atom_tag_int(int); int64_t f_lammps_extract_atom_tag_int64(int64_t); int f_lammps_extract_atom_type(int); int f_lammps_extract_atom_type_size(); int f_lammps_extract_atom_mask(int); void f_lammps_extract_atom_x(int, double *); int f_lammps_extract_atom_x_size(int); void f_lammps_extract_atom_v(int, double *); int f_lammps_extract_atom_v_size(int); } class LAMMPS_extract_atom : public ::testing::Test { protected: LAMMPS_NS::LAMMPS *lmp; LAMMPS_extract_atom() = default; ~LAMMPS_extract_atom() override = default; void SetUp() override { ::testing::internal::CaptureStdout(); lmp = (LAMMPS_NS::LAMMPS *)f_lammps_with_args(); std::string output = ::testing::internal::GetCapturedStdout(); EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS ("); } void TearDown() override { ::testing::internal::CaptureStdout(); f_lammps_close(); std::string output = ::testing::internal::GetCapturedStdout(); EXPECT_STREQ(output.substr(0, 16).c_str(), "Total wall time:"); lmp = nullptr; } }; TEST_F(LAMMPS_extract_atom, mass) { f_lammps_setup_extract_atom(); int ntypes = lmp->atom->ntypes; EXPECT_DOUBLE_EQ(f_lammps_extract_atom_mass(), 3.0); EXPECT_EQ(f_lammps_extract_atom_mass_size(), ntypes + 1); }; TEST_F(LAMMPS_extract_atom, tag) { f_lammps_setup_extract_atom(); #if defined(LAMMPS_BIGBIG) EXPECT_EQ(f_lammps_extract_atom_tag_int64(1l), 1l); EXPECT_EQ(f_lammps_extract_atom_tag_int64(2l), 2l); #else EXPECT_EQ(f_lammps_extract_atom_tag_int(1), 1); EXPECT_EQ(f_lammps_extract_atom_tag_int(2), 2); #endif }; TEST_F(LAMMPS_extract_atom, type) { f_lammps_setup_extract_atom(); int nall = lmp->atom->nlocal + lmp->atom->nghost; EXPECT_EQ(f_lammps_extract_atom_type(1), 1); EXPECT_EQ(f_lammps_extract_atom_type(2), 1); EXPECT_EQ(f_lammps_extract_atom_type_size(), nall); }; TEST_F(LAMMPS_extract_atom, mask) { f_lammps_setup_extract_atom(); EXPECT_EQ(f_lammps_extract_atom_mask(1), 1); EXPECT_EQ(f_lammps_extract_atom_mask(2), 1); lammps_command(lmp, "group 1 id 1"); lammps_command(lmp, "group 2 id 2"); EXPECT_EQ(f_lammps_extract_atom_mask(1), 3); EXPECT_EQ(f_lammps_extract_atom_mask(2), 5); }; TEST_F(LAMMPS_extract_atom, x) { f_lammps_setup_extract_atom(); int nall = lmp->atom->nlocal + lmp->atom->nghost; double x1[3]; double x2[3]; f_lammps_extract_atom_x(1, x1); EXPECT_DOUBLE_EQ(x1[0], 1.0); EXPECT_DOUBLE_EQ(x1[1], 1.0); EXPECT_DOUBLE_EQ(x1[2], 1.5); f_lammps_extract_atom_x(2, x2); EXPECT_DOUBLE_EQ(x2[0], 0.2); EXPECT_DOUBLE_EQ(x2[1], 0.1); EXPECT_DOUBLE_EQ(x2[2], 0.1); // in Fortran row and column are swapped EXPECT_EQ(f_lammps_extract_atom_x_size(1), 3); EXPECT_EQ(f_lammps_extract_atom_x_size(2), nall); } TEST_F(LAMMPS_extract_atom, v) { f_lammps_setup_extract_atom(); int nall = lmp->atom->nlocal + lmp->atom->nghost; double v1[3]; double v2[3]; f_lammps_extract_atom_v(1, v1); EXPECT_DOUBLE_EQ(v1[0], 0.0); EXPECT_DOUBLE_EQ(v1[1], 0.0); EXPECT_DOUBLE_EQ(v1[2], 0.0); f_lammps_extract_atom_v(2, v2); EXPECT_DOUBLE_EQ(v2[0], 0.0); EXPECT_DOUBLE_EQ(v2[1], 0.0); EXPECT_DOUBLE_EQ(v2[2], 0.0); lammps_command(lmp, "group one id 1"); lammps_command(lmp, "velocity one set 1 2 3"); f_lammps_extract_atom_v(1, v1); EXPECT_DOUBLE_EQ(v1[0], 1.0); EXPECT_DOUBLE_EQ(v1[1], 2.0); EXPECT_DOUBLE_EQ(v1[2], 3.0); // in Fortran row and column are swapped! EXPECT_EQ(f_lammps_extract_atom_v_size(1), 3); EXPECT_EQ(f_lammps_extract_atom_v_size(2), lmp->atom->nlocal); lammps_command(lmp, "comm_modify vel yes"); lammps_command(lmp, "run 0 post no"); EXPECT_EQ(f_lammps_extract_atom_v_size(1), 3); EXPECT_EQ(f_lammps_extract_atom_v_size(2), nall); } // TODO: write tests for custom properties