add unit test for c-library interface function lammps_gather_bonds()

unittest/c-library/CMakeLists.txt

@@ -17,6 +17,12 @@ target_compile_definitions(test_library_properties PRIVATE -DTEST_INPUT_FOLDER=$
 add_test(LibraryProperties test_library_properties)
 set_tests_properties(LibraryProperties PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
 
+add_executable(test_library_scatter_gather test_library_scatter_gather.cpp test_main.cpp)
+target_link_libraries(test_library_scatter_gather PRIVATE lammps GTest::GTest GTest::GMock)
+target_compile_definitions(test_library_scatter_gather PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
+add_test(LibraryScatterGather test_library_scatter_gather)
+set_tests_properties(LibraryScatterGather PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
+
 set(TEST_CONFIG_DEFS "-DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR};-DLAMMPS_${LAMMPS_SIZES}")
 set(PKG_COUNT 0)
 foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES})

unittest/c-library/test_library_external.cpp

@@ -1,4 +1,4 @@
-// unit tests creating LAMMPS instances via the library interface
+// unit tests for interfacing with fix external via the library interface
 
 #include "library.h"
 

unittest/c-library/test_library_scatter_gather.cpp

@@ -0,0 +1,133 @@
+// unit tests for testing scatter/gather operations through the library interface
+
+#include "lammps.h"
+#include "library.h"
+#include "lmptype.h"
+#include <string>
+
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include "test_main.h"
+
+#define STRINGIFY(val) XSTR(val)
+#define XSTR(val) #val
+
+using ::LAMMPS_NS::bigint;
+using ::LAMMPS_NS::tagint;
+using ::testing::HasSubstr;
+using ::testing::StartsWith;
+
+class GatherProperties : public ::testing::Test {
+protected:
+    void *lmp;
+    std::string INPUT_DIR = STRINGIFY(TEST_INPUT_FOLDER);
+
+    GatherProperties(){};
+    ~GatherProperties() override{};
+
+    void SetUp() override
+    {
+        const char *args[] = {"LAMMPS_test", "-log",      "none",
+                              "-echo",       "screen",    "-nocite",
+                              "-var",        "input_dir", STRINGIFY(TEST_INPUT_FOLDER)};
+
+        char **argv = (char **)args;
+        int argc    = sizeof(args) / sizeof(char *);
+
+        ::testing::internal::CaptureStdout();
+        lmp                = lammps_open_no_mpi(argc, argv, NULL);
+        std::string output = ::testing::internal::GetCapturedStdout();
+        if (verbose) std::cout << output;
+        EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    }
+    void TearDown() override
+    {
+        ::testing::internal::CaptureStdout();
+        lammps_close(lmp);
+        std::string output = ::testing::internal::GetCapturedStdout();
+        EXPECT_THAT(output, HasSubstr("Total wall time:"));
+        if (verbose) std::cout << output;
+        lmp = nullptr;
+    }
+};
+
+TEST_F(GatherProperties, gather_bonds_newton_on)
+{
+    if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
+    std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lammps_command(lmp, "newton on on");
+    lammps_file(lmp, input.c_str());
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    bigint nbonds = *(bigint *)lammps_extract_global(lmp, "nbonds");
+    EXPECT_EQ(nbonds, 24);
+
+    tagint *bonds = new tagint[3 * nbonds];
+    lammps_gather_bonds(lmp, bonds);
+
+#define CHECK_BOND(idx, type, atom1, atom2)                                 \
+    if (((bonds[3 * idx + 1] == atom1) && (bonds[3 * idx + 2] == atom2)) || \
+        ((bonds[3 * idx + 1] == atom2) && (bonds[3 * idx + 2] == atom1))) { \
+        EXPECT_EQ(bonds[3 * idx], type);                                    \
+        ++count;                                                            \
+    }
+
+    // check validity of a few bonds by comparing the bond type and counting the matches.
+    int count = 0;
+    for (bigint i = 0; i < nbonds; ++i) {
+        CHECK_BOND(i, 5, 1, 2);
+        CHECK_BOND(i, 3, 1, 3);
+        CHECK_BOND(i, 2, 3, 4);
+        CHECK_BOND(i, 2, 3, 5);
+        CHECK_BOND(i, 1, 3, 6);
+        CHECK_BOND(i, 3, 6, 8);
+        CHECK_BOND(i, 4, 6, 7);
+        CHECK_BOND(i, 5, 8, 9);
+        CHECK_BOND(i, 5, 27, 28);
+        CHECK_BOND(i, 5, 27, 29);
+    }
+    EXPECT_EQ(count, 10);
+    delete[] bonds;
+};
+
+TEST_F(GatherProperties, gather_bonds_newton_off)
+{
+    if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
+    std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lammps_command(lmp, "newton off off");
+    lammps_file(lmp, input.c_str());
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    bigint nbonds = *(bigint *)lammps_extract_global(lmp, "nbonds");
+    EXPECT_EQ(nbonds, 24);
+
+    tagint *bonds = new tagint[3 * nbonds];
+    lammps_gather_bonds(lmp, bonds);
+
+#define CHECK_BOND(idx, type, atom1, atom2)                                 \
+    if (((bonds[3 * idx + 1] == atom1) && (bonds[3 * idx + 2] == atom2)) || \
+        ((bonds[3 * idx + 1] == atom2) && (bonds[3 * idx + 2] == atom1))) { \
+        EXPECT_EQ(bonds[3 * idx], type);                                    \
+        ++count;                                                            \
+    }
+
+    // check validity of a few bonds by comparing the bond type and counting the matches.
+    int count = 0;
+    for (bigint i = 0; i < nbonds; ++i) {
+        CHECK_BOND(i, 5, 1, 2);
+        CHECK_BOND(i, 3, 1, 3);
+        CHECK_BOND(i, 2, 3, 4);
+        CHECK_BOND(i, 2, 3, 5);
+        CHECK_BOND(i, 1, 3, 6);
+        CHECK_BOND(i, 3, 6, 8);
+        CHECK_BOND(i, 4, 6, 7);
+        CHECK_BOND(i, 5, 8, 9);
+        CHECK_BOND(i, 5, 27, 28);
+        CHECK_BOND(i, 5, 27, 29);
+    }
+    EXPECT_EQ(count, 10);
+    delete[] bonds;
+};