From 672c063fd8981d8eaf5aa294a74a11fef7cfaebc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 Apr 2022 22:32:54 -0400 Subject: [PATCH] add unit test for delete_atoms --- unittest/commands/CMakeLists.txt | 4 + unittest/commands/test_delete_atoms.cpp | 151 ++++++++++++++++++++++++ 2 files changed, 155 insertions(+) create mode 100644 unittest/commands/test_delete_atoms.cpp diff --git a/unittest/commands/CMakeLists.txt b/unittest/commands/CMakeLists.txt index 6d5ea802d4..95c7a6d661 100644 --- a/unittest/commands/CMakeLists.txt +++ b/unittest/commands/CMakeLists.txt @@ -21,6 +21,10 @@ add_executable(test_groups test_groups.cpp) target_link_libraries(test_groups PRIVATE lammps GTest::GMock) add_test(NAME Groups COMMAND test_groups) +add_executable(test_delete_atoms test_delete_atoms.cpp) +target_link_libraries(test_delete_atoms PRIVATE lammps GTest::GMock) +add_test(NAME DeleteAtoms COMMAND test_delete_atoms) + 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_delete_atoms.cpp b/unittest/commands/test_delete_atoms.cpp new file mode 100644 index 0000000000..d7c37d7311 --- /dev/null +++ b/unittest/commands/test_delete_atoms.cpp @@ -0,0 +1,151 @@ +/* ---------------------------------------------------------------------- + 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 "group.h" +#include "info.h" +#include "input.h" +#include "math_const.h" +#include "region.h" +#include "variable.h" + +#include "../testing/core.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include +#include + +// 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 DeleteAtomsTest : public LAMMPSTest { +protected: + Atom *atom; + + void SetUp() override + { + testbinary = "DeleteAtomsTest"; + args = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"}; + LAMMPSTest::SetUp(); + atom = lmp->atom; + } + + void TearDown() override + { + LAMMPSTest::TearDown(); + platform::unlink("test_variable.file"); + platform::unlink("test_variable.atomfile"); + } + + void atomic_system() + { + BEGIN_HIDE_OUTPUT(); + command("units real"); + command("lattice sc 1.0 origin 0.125 0.125 0.125"); + command("region box block -4 4 -4 4 -4 4"); + command("create_box 8 box"); + command("create_atoms 1 box"); + command("mass * 1.0"); + command("region left block -2.0 -1.0 INF INF INF INF"); + command("region right block 0.5 2.0 INF INF INF INF"); + command("region top block INF INF -2.0 -1.0 INF INF"); + command("set region left type 2"); + command("set region right type 3"); + command("group top region top"); + END_HIDE_OUTPUT(); + } + + void molecular_system() + { + HIDE_OUTPUT([&] { + command("fix props all property/atom mol rmass q"); + }); + atomic_system(); + BEGIN_HIDE_OUTPUT(); + command("variable molid atom floor(id/4)+1"); + command("variable charge atom 2.0*sin(PI/32*id)"); + command("set atom * mol v_molid"); + command("set atom * charge v_charge"); + command("set type 1 mass 0.5"); + command("set type 2*4 mass 2.0"); + END_HIDE_OUTPUT(); + } +}; + +TEST_F(DeleteAtomsTest, Simple) +{ + atomic_system(); + ASSERT_EQ(atom->natoms, 512); + + HIDE_OUTPUT([&] { + command("delete_atoms group top"); + }); + ASSERT_EQ(atom->natoms, 448); + + HIDE_OUTPUT([&] { + command("delete_atoms region left"); + }); + ASSERT_EQ(atom->natoms, 392); + + HIDE_OUTPUT([&] { + command("delete_atoms porosity all right 0.5 43252"); + }); + ASSERT_EQ(atom->natoms, 362); + + HIDE_OUTPUT([&] { + command("variable checker atom sin(4*PI*x/lx)*sin(4*PI*y/ly)*sin(4*PI*z/lz)>0"); + command("delete_atoms variable checker"); + }); + ASSERT_EQ(atom->natoms, 177); + + TEST_FAILURE(".*ERROR: Illegal delete_atoms command: missing argument.*", + command("delete_atoms");); + TEST_FAILURE(".*ERROR: Unknown delete_atoms sub-command: xxx.*", command("delete_atoms xxx");); +} +} // 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; +}