diff --git a/unittest/commands/CMakeLists.txt b/unittest/commands/CMakeLists.txt index 297bd11054..858e6068e0 100644 --- a/unittest/commands/CMakeLists.txt +++ b/unittest/commands/CMakeLists.txt @@ -33,6 +33,11 @@ add_executable(test_set_property test_set_property.cpp) target_link_libraries(test_set_property PRIVATE lammps GTest::GMock) add_test(NAME SetProperty COMMAND test_set_property) +add_executable(test_labelmap test_labelmap.cpp) +target_compile_definitions(test_labelmap PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR}) +target_link_libraries(test_labelmap PRIVATE lammps GTest::GMock) +add_test(NAME Labelmap COMMAND test_labelmap) + add_executable(test_variables test_variables.cpp) target_link_libraries(test_variables PRIVATE lammps GTest::GMock) add_test(NAME Variables COMMAND test_variables) diff --git a/unittest/commands/test_labelmap.cpp b/unittest/commands/test_labelmap.cpp new file mode 100644 index 0000000000..1d262851e7 --- /dev/null +++ b/unittest/commands/test_labelmap.cpp @@ -0,0 +1,147 @@ +/* ---------------------------------------------------------------------- + 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 "modify.h" + +#include "../testing/core.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#define STRINGIFY(val) XSTR(val) +#define XSTR(val) #val + +// whether to print verbose output (i.e. not capturing LAMMPS screen output). +bool verbose = false; + +using ::testing::ContainsRegex; +using ::testing::ExitedWithCode; +using ::testing::StrEq; + +namespace LAMMPS_NS { +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(); + } + + bool molecular_system() + { + if (info->has_style("atom", "full")) { + BEGIN_HIDE_OUTPUT(); + command("variable input_dir index \"" STRINGIFY(TEST_INPUT_FOLDER) "\""); + command("include \"${input_dir}/in.fourmol\""); + command("group allwater molecule 3:6"); + command("region half block 0.0 INF INF INF INF INF"); + END_HIDE_OUTPUT(); + return true; + } else + return false; + } +}; + +TEST_F(SetTest, NoBoxNoAtoms) +{ + ASSERT_EQ(atom->natoms, 0); + ASSERT_EQ(domain->box_exist, 0); + TEST_FAILURE(".*ERROR: Labelmap command before simulation box is.*", + command("labelmap atom 3 C1");); + + BEGIN_HIDE_OUTPUT(); + command("region box block 0 2 0 2 0 2"); + command("create_box 4 box"); + END_HIDE_OUTPUT(); + TEST_FAILURE(".*ERROR: Labelmap atom type 0 must be within 1-4.*", + command("labelmap atom 0 C1");); + TEST_FAILURE(".*ERROR: Labelmap atom type 5 must be within 1-4.*", + command("labelmap atom 5 C1");); + TEST_FAILURE(".*ERROR: Label 1C for atom type 1 must not start with a number.*", + command("labelmap atom 1 1C");); + + TEST_FAILURE(".*ERROR: No bond types allowed with current box settings.*", + command("labelmap bond 1 C1-C1");); + TEST_FAILURE(".*ERROR: No angle types allowed with current box settings.*", + command("labelmap angle 1 C1-C1-C1");); + TEST_FAILURE(".*ERROR: No dihedral types allowed with current box settings.*", + command("labelmap dihedral 1 C1-C1-C1-C1");); + TEST_FAILURE(".*ERROR: No improper types allowed with current box settings.*", + command("labelmap improper 1 C1-C1-C1-C1");); + + TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*", + command("labelmap atom 0");); + TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*", + command("labelmap atom");); +} + +} // namespace LAMMPS_NS + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + ::testing::InitGoogleMock(&argc, argv); + + if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !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 = LAMMPS_NS::utils::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; +}