170 lines
6.1 KiB
C++
170 lines
6.1 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "lammps.h"
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#include "atom.h"
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#include "compute.h"
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#include "domain.h"
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#include "label_map.h"
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#include "math_const.h"
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#include "modify.h"
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#include "../testing/core.h"
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#define STRINGIFY(val) XSTR(val)
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#define XSTR(val) #val
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// whether to print verbose output (i.e. not capturing LAMMPS screen output).
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bool verbose = false;
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using ::testing::ContainsRegex;
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using ::testing::ExitedWithCode;
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using ::testing::StrEq;
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namespace LAMMPS_NS {
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class SetTest : public LAMMPSTest {
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protected:
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Atom *atom;
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Domain *domain;
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void SetUp() override
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{
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testbinary = "SetTest";
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args = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"};
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LAMMPSTest::SetUp();
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atom = lmp->atom;
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domain = lmp->domain;
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}
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void TearDown() override { LAMMPSTest::TearDown(); }
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void atomic_system(const std::string &atom_style, const std::string units = "real")
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{
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BEGIN_HIDE_OUTPUT();
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command("atom_style " + atom_style);
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command("atom_modify map array");
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command("units " + units);
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command("lattice sc 1.0 origin 0.125 0.125 0.125");
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command("region box block 0 2 0 2 0 2");
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command("create_box 8 box");
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command("create_atoms 1 box");
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command("mass * 1.0");
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command("region left block 0.0 1.0 INF INF INF INF");
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command("region right block 1.0 2.0 INF INF INF INF");
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command("region top block INF INF 0.0 1.0 INF INF");
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command("region bottom block INF INF 1.0 2.0 INF INF");
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command("region front block INF INF INF INF 0.0 1.0");
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command("region back block INF INF INF 1.0 2.0 INF");
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command("group top region top");
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command("group bottom region bottom");
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END_HIDE_OUTPUT();
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}
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bool molecular_system()
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{
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if (info->has_style("atom", "full")) {
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BEGIN_HIDE_OUTPUT();
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command("variable input_dir index \"" STRINGIFY(TEST_INPUT_FOLDER) "\"");
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command("include \"${input_dir}/in.fourmol\"");
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command("group allwater molecule 3:6");
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command("region half block 0.0 INF INF INF INF INF");
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END_HIDE_OUTPUT();
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return true;
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} else
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return false;
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}
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};
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TEST_F(SetTest, NoBoxAtoms)
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{
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ASSERT_EQ(atom->natoms, 0);
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ASSERT_EQ(domain->box_exist, 0);
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ASSERT_EQ(atom->lmap, nullptr);
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TEST_FAILURE(".*ERROR: Labelmap command before simulation box is.*",
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command("labelmap atom 3 C1"););
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BEGIN_HIDE_OUTPUT();
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command("region box block 0 2 0 2 0 2");
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command("create_box 4 box");
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command("labelmap atom 2 N1");
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command("labelmap atom 3 O1 4 H1");
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END_HIDE_OUTPUT();
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ASSERT_NE(atom->lmap, nullptr);
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ASSERT_FALSE(atom->lmap->is_complete(Atom::ATOM));
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BEGIN_HIDE_OUTPUT();
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command("labelmap atom 1 C1 2 N2");
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END_HIDE_OUTPUT();
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ASSERT_TRUE(atom->lmap->is_complete(Atom::ATOM));
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ASSERT_EQ(atom->lmap->find("C1", Atom::ATOM), 1);
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ASSERT_EQ(atom->lmap->find("N2", Atom::ATOM), 2);
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ASSERT_EQ(atom->lmap->find("O1", Atom::ATOM), 3);
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ASSERT_EQ(atom->lmap->find("H1", Atom::ATOM), 4);
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TEST_FAILURE(".*ERROR: Labelmap atom type 0 must be within 1-4.*",
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command("labelmap atom 0 C1"););
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TEST_FAILURE(".*ERROR: Labelmap atom type 5 must be within 1-4.*",
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command("labelmap atom 5 C1"););
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TEST_FAILURE(".*ERROR: Label 1C for atom type 1 must not start with a number.*",
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command("labelmap atom 1 1C"););
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TEST_FAILURE(".*ERROR: The atom type label N2 is already in use for type 2.*",
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command("labelmap atom 1 N2"););
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TEST_FAILURE(".*ERROR: No bond types allowed with current box settings.*",
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command("labelmap bond 1 C1-C1"););
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TEST_FAILURE(".*ERROR: No angle types allowed with current box settings.*",
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command("labelmap angle 1 C1-C1-C1"););
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TEST_FAILURE(".*ERROR: No dihedral types allowed with current box settings.*",
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command("labelmap dihedral 1 C1-C1-C1-C1"););
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TEST_FAILURE(".*ERROR: No improper types allowed with current box settings.*",
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command("labelmap improper 1 C1-C1-C1-C1"););
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TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*",
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command("labelmap atom 1 C1 2"););
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TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*",
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command("labelmap atom 1 C1 atom 2 C2"););
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TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*",
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command("labelmap atom 1"););
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TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*",
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command("labelmap atom"););
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}
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} // namespace LAMMPS_NS
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int main(int argc, char **argv)
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{
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MPI_Init(&argc, &argv);
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::testing::InitGoogleMock(&argc, argv);
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if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
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std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
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// handle arguments passed via environment variable
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if (const char *var = getenv("TEST_ARGS")) {
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std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
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for (auto arg : env) {
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if (arg == "-v") {
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verbose = true;
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}
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}
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}
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if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
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int rv = RUN_ALL_TESTS();
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MPI_Finalize();
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return rv;
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}
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