/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ #include "lammps.h" #include "atom.h" #include "compute.h" #include "domain.h" #include "math_const.h" #include "../testing/core.h" #include "gmock/gmock.h" #include "gtest/gtest.h" // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; using LAMMPS_NS::MathConst::MY_PI; using LAMMPS_NS::utils::split_words; namespace LAMMPS_NS { using ::testing::ContainsRegex; using ::testing::ExitedWithCode; using ::testing::StrEq; class SetTest : public LAMMPSTest { protected: Atom *atom; Domain *domain; void SetUp() override { testbinary = "SetTest"; args = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"}; LAMMPSTest::SetUp(); atom = lmp->atom; domain = lmp->domain; } void TearDown() override { LAMMPSTest::TearDown(); } void atomic_system(const std::string &atom_style, const std::string units = "real") { BEGIN_HIDE_OUTPUT(); command("atom_style " + atom_style); command("atom_modify map array"); command("units " + units); command("lattice sc 1.0 origin 0.125 0.125 0.125"); command("region box block 0 2 0 2 0 2"); command("create_box 8 box"); command("create_atoms 1 box"); command("mass * 1.0"); command("region left block 0.0 1.0 INF INF INF INF"); command("region right block 1.0 2.0 INF INF INF INF"); command("region top block INF INF 0.0 1.0 INF INF"); command("region bottom block INF INF 1.0 2.0 INF INF"); command("region front block INF INF INF INF 0.0 1.0"); command("region back block INF INF INF 1.0 2.0 INF"); command("group top region top"); command("group bottom region bottom"); END_HIDE_OUTPUT(); } }; TEST_F(SetTest, NoBoxNoAtoms) { ASSERT_EQ(atom->natoms, 0); ASSERT_EQ(domain->box_exist, 0); TEST_FAILURE(".*ERROR: Set command before simulation box is.*", command("set type 1 x 0.0");); BEGIN_HIDE_OUTPUT(); command("region box block 0 2 0 2 0 2"); command("create_box 1 box"); END_HIDE_OUTPUT(); TEST_FAILURE(".*ERROR: Set command on system without atoms.*", command("set type 1 x 0.0");); BEGIN_HIDE_OUTPUT(); command("create_atoms 1 single 0.5 0.5 0.5"); END_HIDE_OUTPUT(); TEST_FAILURE(".*ERROR: Illegal set command: need at least four.*", command("set type 1 x");); TEST_FAILURE(".*ERROR: Unknown set command style: xxx.*", command("set xxx 1 x 0.0");); TEST_FAILURE(".*ERROR: Set keyword or custom property yyy does not exist.*", command("set type 1 yyy 0.0");); } TEST_F(SetTest, StylesTypes) { atomic_system("molecular"); ASSERT_EQ(atom->natoms, 8); BEGIN_HIDE_OUTPUT(); command("set group all mol 1"); command("set group top type 2"); command("set region back type 3"); command("set region left mol 2"); END_HIDE_OUTPUT(); ASSERT_EQ(atom->type[0], 2); ASSERT_EQ(atom->type[1], 2); ASSERT_EQ(atom->type[2], 1); ASSERT_EQ(atom->type[3], 1); ASSERT_EQ(atom->type[4], 2); ASSERT_EQ(atom->type[5], 2); ASSERT_EQ(atom->type[6], 1); ASSERT_EQ(atom->type[7], 1); BEGIN_HIDE_OUTPUT(); command("set mol 1 type 4"); command("set atom 4*7 type 5"); END_HIDE_OUTPUT(); ASSERT_EQ(atom->type[0], 2); ASSERT_EQ(atom->type[1], 4); ASSERT_EQ(atom->type[2], 1); ASSERT_EQ(atom->type[3], 5); ASSERT_EQ(atom->type[4], 5); ASSERT_EQ(atom->type[5], 5); ASSERT_EQ(atom->type[6], 5); ASSERT_EQ(atom->type[7], 4); BEGIN_HIDE_OUTPUT(); command("variable rev atom 9-id"); command("set group all type v_rev"); END_HIDE_OUTPUT(); ASSERT_EQ(atom->type[0], 8); ASSERT_EQ(atom->type[1], 7); ASSERT_EQ(atom->type[2], 6); ASSERT_EQ(atom->type[3], 5); ASSERT_EQ(atom->type[4], 4); ASSERT_EQ(atom->type[5], 3); ASSERT_EQ(atom->type[6], 2); ASSERT_EQ(atom->type[7], 1); BEGIN_HIDE_OUTPUT(); command("set group all type 1"); command("set group all type/fraction 2 0.5 453246"); END_HIDE_OUTPUT(); int sum = 0; for (int i = 0; i < 8; ++i) sum += (atom->type[i] == 2) ? 1 : 0; ASSERT_EQ(sum, 4); BEGIN_HIDE_OUTPUT(); command("set group all type 1"); command("set group all type/ratio 2 0.5 5784536"); END_HIDE_OUTPUT(); sum = 0; for (int i = 0; i < 8; ++i) sum += (atom->type[i] == 2) ? 1 : 0; ASSERT_EQ(sum, 4); BEGIN_HIDE_OUTPUT(); command("set group all type 1"); command("set group all type/subset 2 4 784536"); END_HIDE_OUTPUT(); sum = 0; for (int i = 0; i < 8; ++i) sum += (atom->type[i] == 2) ? 1 : 0; ASSERT_EQ(sum, 4); } } // namespace LAMMPS_NS int main(int argc, char **argv) { MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n"; // handle arguments passed via environment variable if (const char *var = getenv("TEST_ARGS")) { std::vector env = split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; } } } if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; int rv = RUN_ALL_TESTS(); MPI_Finalize(); return rv; }