From afe874ac5bcc0fc28a8ba4babd7fbe6908b0faac Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 17 Jun 2020 18:11:45 -0400 Subject: [PATCH] add test for using write_data/read_data for atom style atomic --- unittest/formats/test_atom_styles.cpp | 89 +++++++++++++++++++++++++++ 1 file changed, 89 insertions(+) diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index c1ac0f37d3..f02ed42d80 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -40,6 +40,13 @@ protected: if (!verbose) ::testing::internal::CaptureStdout(); lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_NE(lmp, nullptr); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("units real"); + lmp->input->one("dimension 3"); + lmp->input->one("pair_style zero 4.0"); + lmp->input->one("region box block -4 4 -4 4 -4 4"); + if (!verbose) ::testing::internal::GetCapturedStdout(); } void TearDown() override @@ -47,6 +54,7 @@ protected: if (!verbose) ::testing::internal::CaptureStdout(); delete lmp; if (!verbose) ::testing::internal::GetCapturedStdout(); + remove("test_atom_styles.data"); } }; @@ -432,6 +440,87 @@ TEST_F(AtomStyleTest, atomic) ASSERT_EQ(lmp->atom->map_style, 0); ASSERT_EQ(lmp->atom->map_user, 0); ASSERT_EQ(lmp->atom->map_tag_max, -1); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("atom_modify map hash"); + lmp->input->one("create_box 2 box"); + lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); + lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1"); + lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1"); + lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1"); + lmp->input->one("mass 1 4.0"); + lmp->input->one("mass 2 2.4"); + lmp->input->one("pair_coeff * *"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_EQ(lmp->atom->natoms, 4); + ASSERT_EQ(lmp->atom->nlocal, 4); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->ntypes, 2); + + ASSERT_NE(lmp->atom->mass, nullptr); + ASSERT_NE(lmp->atom->mass_setflag, nullptr); + ASSERT_NE(lmp->atom->sametag, nullptr); + ASSERT_EQ(lmp->atom->map_style, 2); + ASSERT_EQ(lmp->atom->map_user, 2); + ASSERT_EQ(lmp->atom->map_tag_max, 4); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("write_data test_atom_styles.data nocoeff"); + lmp->input->one("clear"); + lmp->input->one("atom_style atomic"); + lmp->input->one("pair_style zero 4.0"); + lmp->input->one("atom_modify map array"); + lmp->input->one("units real"); + lmp->input->one("read_data test_atom_styles.data"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_EQ(lmp->atom->natoms, 4); + ASSERT_EQ(lmp->atom->nlocal, 4); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->ntypes, 2); + + double **x = lmp->atom->x; + double **v = lmp->atom->v; + ASSERT_DOUBLE_EQ(x[0][0],-2.0); + ASSERT_DOUBLE_EQ(x[0][1],2.0); + ASSERT_DOUBLE_EQ(x[0][2],0.1); + ASSERT_DOUBLE_EQ(x[1][0],-2.0); + ASSERT_DOUBLE_EQ(x[1][1],-2.0); + ASSERT_DOUBLE_EQ(x[1][2],-0.1); + ASSERT_DOUBLE_EQ(x[2][0],2.0); + ASSERT_DOUBLE_EQ(x[2][1],2.0); + ASSERT_DOUBLE_EQ(x[2][2],-0.1); + ASSERT_DOUBLE_EQ(x[3][0],2.0); + ASSERT_DOUBLE_EQ(x[3][1],-2.0); + ASSERT_DOUBLE_EQ(x[3][2],0.1); + ASSERT_DOUBLE_EQ(v[0][0],0.0); + ASSERT_DOUBLE_EQ(v[0][1],0.0); + ASSERT_DOUBLE_EQ(v[0][2],0.0); + ASSERT_DOUBLE_EQ(v[1][0],0.0); + ASSERT_DOUBLE_EQ(v[1][1],0.0); + ASSERT_DOUBLE_EQ(v[1][2],0.0); + ASSERT_DOUBLE_EQ(v[2][0],0.0); + ASSERT_DOUBLE_EQ(v[2][1],0.0); + ASSERT_DOUBLE_EQ(v[2][2],0.0); + ASSERT_DOUBLE_EQ(v[3][0],0.0); + ASSERT_DOUBLE_EQ(v[3][1],0.0); + ASSERT_DOUBLE_EQ(v[3][2],0.0); + + ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0); + ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4); + ASSERT_EQ(lmp->atom->mass_setflag[1], 1); + ASSERT_EQ(lmp->atom->mass_setflag[2], 1); + ASSERT_EQ(lmp->atom->map_style, 1); + ASSERT_EQ(lmp->atom->map_user, 1); + ASSERT_EQ(lmp->atom->map_tag_max, 4); } TEST_F(AtomStyleTest, charge)