add unit test for groups

unittest/commands/CMakeLists.txt

@@ -7,6 +7,10 @@ add_executable(test_lattice_region test_lattice_region.cpp)
 target_link_libraries(test_lattice_region PRIVATE lammps GTest::GMock GTest::GTest)
 add_test(NAME LatticeRegion COMMAND test_lattice_region WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
 
+add_executable(test_groups test_groups.cpp)
+target_link_libraries(test_groups PRIVATE lammps GTest::GMock GTest::GTest)
+add_test(NAME Groups COMMAND test_groups WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+
 add_executable(test_kim_commands test_kim_commands.cpp)
 if(KIM_EXTRA_UNITTESTS)
   if(CURL_FOUND)

unittest/commands/test_groups.cpp

@@ -0,0 +1,280 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, 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 "domain.h"
+#include "group.h"
+#include "info.h"
+#include "input.h"
+#include "regrion.h"
+
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include <cstring>
+#include <vector>
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+#if defined(OMPI_MAJOR_VERSION)
+const bool have_openmpi = true;
+#else
+const bool have_openmpi = false;
+#endif
+
+using LAMMPS_NS::utils::split_words;
+
+namespace LAMMPS_NS {
+using ::testing::ExitedWithCode;
+using ::testing::MatchesRegex;
+using ::testing::StrEq;
+
+#define TEST_FAILURE(errmsg, ...)                                 \
+    if (Info::has_exceptions()) {                                 \
+        ::testing::internal::CaptureStdout();                     \
+        ASSERT_ANY_THROW({__VA_ARGS__});                          \
+        auto mesg = ::testing::internal::GetCapturedStdout();     \
+        if (verbose) std::cout << mesg;                           \
+        ASSERT_THAT(mesg, MatchesRegex(errmsg));                  \
+    } else {                                                      \
+        if (!have_openmpi) {                                      \
+            ::testing::internal::CaptureStdout();                 \
+            ASSERT_DEATH({__VA_ARGS__}, "");                      \
+            auto mesg = ::testing::internal::GetCapturedStdout(); \
+            if (verbose) std::cout << mesg;                       \
+            ASSERT_THAT(mesg, MatchesRegex(errmsg));              \
+        }                                                         \
+    }
+
+class GroupTest : public ::testing::Test {
+protected:
+    LAMMPS *lmp;
+
+    void SetUp() override
+    {
+        const char *args[] = {"GroupTest", "-log", "none", "-echo", "screen", "-nocite"};
+        char **argv        = (char **)args;
+        int argc           = sizeof(args) / sizeof(char *);
+        if (!verbose) ::testing::internal::CaptureStdout();
+        lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+    }
+
+    void TearDown() override
+    {
+        if (!verbose) ::testing::internal::CaptureStdout();
+        delete lmp;
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+        std::cout.flush();
+    }
+
+    void atomic_system()
+    {
+        if (!verbose) ::testing::internal::CaptureStdout();
+        lmp->input->one("units real");
+        lmp->input->one("lattice sc 1.0 origin 0.125 0.125 0.125");
+        lmp->input->one("region box block -2 2 -2 2 -2 2");
+        lmp->input->one("create_box 8 box");
+        lmp->input->one("create_atoms 1 box");
+        lmp->input->one("mass * 1.0");
+        lmp->input->one("region left block -2.0 -1.0 INF INF INF INF");
+        lmp->input->one("region right block 0.5  2.0 INF INF INF INF");
+        lmp->input->one("set region left type 2");
+        lmp->input->one("set region right type 3");
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+    }
+
+    void molecular_system()
+    {
+        if (!verbose) ::testing::internal::CaptureStdout();
+        lmp->input->one("atom_style full");
+        atomic_system();
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+    }
+};
+
+TEST_F(GroupTest, NoBox)
+{
+    ASSERT_EQ(lmp->group->ngroup, 1);
+    TEST_FAILURE(".*ERROR: Group command before simulation box.*",
+                 lmp->input->one("group none empty"););
+}
+
+TEST_F(GroupTest, EmptyDelete)
+{
+    atomic_system();
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("group new1 empty");
+    lmp->input->one("group new2 empty");
+    lmp->input->one("group new2 empty");
+    lmp->input->one("group new3 empty");
+    lmp->input->one("group new4 empty");
+    lmp->input->one("group new5 empty");
+    lmp->input->one("group new6 empty");
+    lmp->input->one("fix 1 new2 nve");
+    lmp->input->one("compute 1 new3 ke");
+    lmp->input->one("dump 1 new4 atom 50 dump.melt");
+    lmp->input->one("atom_modify first new5");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->group->ngroup, 7);
+    TEST_FAILURE(".*ERROR: Illegal group command.*", lmp->input->one("group new3 empty xxx"););
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->group->assign("new1 delete");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->group->ngroup, 6);
+
+    TEST_FAILURE(".*ERROR: Illegal group command.*", lmp->input->one("group new2 delete xxx"););
+    TEST_FAILURE(".*ERROR: Cannot delete group all.*", lmp->input->one("group all delete"););
+    TEST_FAILURE(".*ERROR: Could not find group delete.*", lmp->input->one("group new0 delete"););
+    TEST_FAILURE(".*ERROR: Cannot delete group currently used by a fix.*",
+                 lmp->input->one("group new2 delete"););
+    TEST_FAILURE(".*ERROR: Cannot delete group currently used by a compute.*",
+                 lmp->input->one("group new3 delete"););
+    TEST_FAILURE(".*ERROR: Cannot delete group currently used by a dump.*",
+                 lmp->input->one("group new4 delete"););
+    TEST_FAILURE(".*ERROR: Cannot delete group currently used by atom_modify.*",
+                 lmp->input->one("group new5 delete"););
+}
+
+TEST_F(GroupTest, RegionClear)
+{
+    atomic_system();
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("group one region left");
+    lmp->input->one("group two region right");
+    lmp->input->one("group three empty");
+    lmp->input->one("group four region left");
+    lmp->input->one("group four region right");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->group->count(lmp->group->find("one")), 16);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("two")), 16);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("three")), 0);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("four")), 32);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("all")), lmp->atom->natoms);
+    ASSERT_EQ(lmp->group->count_all(), lmp->atom->natoms);
+
+    TEST_FAILURE(".*ERROR: Illegal group command.*",
+                 lmp->input->one("group three region left xxx"););
+    TEST_FAILURE(".*ERROR: Group region ID does not exist.*",
+                 lmp->input->one("group four region top"););
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("group one clear");
+    lmp->input->one("group two clear");
+    lmp->input->one("group three clear");
+    lmp->input->one("group four clear");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->group->count(lmp->group->find("one")), 0);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("two")), 0);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("three")), 0);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("four")), 0);
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("delete_atoms region box");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->group->count(lmp->group->find("all")), 0);
+}
+
+TEST_F(GroupTest, SelectRestart)
+{
+    atomic_system();
+
+    int *flags = new int[lmp->atom->natoms];
+    for (int i = 0; i < lmp->atom->natoms; ++i)
+        flags[i] = i & 1;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("group one region left");
+    lmp->input->one("group two region right");
+    lmp->group->create("half", flags);
+    lmp->group->find_or_create("three");
+    lmp->group->find_or_create("one");
+    lmp->input->one("group four union one two");
+    lmp->input->one("group five subtract all half four");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->group->count(lmp->group->find("one")), 16);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("two")), 16);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("three")), 0);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("half")), 32);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("four")), 32);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("five")), 16);
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("write_restart group.restart");
+    lmp->input->one("clear");
+    lmp->input->one("read_restart group.restart");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->group->count(lmp->group->find("one")), 16);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("two")), 16);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("three")), 0);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("half")), 32);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("four")), 32);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("five")), 16);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("half"), lmp->domain->find_region("left")), 8);
+
+#if 0
+    TEST_FAILURE(".*ERROR: Illegal group command.*",
+                 lmp->input->one("group three region left xxx"););
+    TEST_FAILURE(".*ERROR: Group region ID does not exist.*",
+                 lmp->input->one("group four region top"););
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("group one clear");
+    lmp->input->one("group two clear");
+    lmp->input->one("group three clear");
+    lmp->input->one("group four clear");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->group->count(lmp->group->find("one")), 0);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("two")), 0);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("three")), 0);
+    ASSERT_EQ(lmp->group->count(lmp->group->find("four")), 0);
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("delete_atoms region box");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->group->count(lmp->group->find("all")), 0);
+#endif
+}
+} // namespace LAMMPS_NS
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    if (have_openmpi && !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<std::string> 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;
+}