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// 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;
};
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