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// unit tests for accessing neighbor lists in a LAMMPS instance through the Fortran wrapper
#include "force.h"
#include "info.h"
#include "lammps.h"
#include "library.h"
#include "modify.h"
#include "neigh_list.h"
#include "neighbor.h"
// #include <cstdint>
// #include <cstdlib>
#include <mpi.h>
#include <string>
#include "gtest/gtest.h"
// prototypes for Fortran reverse wrapper functions
extern "C" {
void *f_lammps_with_args();
void f_lammps_close();
void f_lammps_setup_neigh_tests();
int f_lammps_pair_neighlist_test();
int f_lammps_fix_neighlist_test();
int f_lammps_compute_neighlist_test();
int f_lammps_neighlist_num_elements(int);
}
namespace LAMMPS_NS {
class LAMMPS_neighbors : public ::testing::Test {
protected:
LAMMPS_NS::LAMMPS *lmp;
LAMMPS_neighbors() = default;
~LAMMPS_neighbors() override = default;
void SetUp() override
{
::testing::internal::CaptureStdout();
lmp = (LAMMPS_NS::LAMMPS *)f_lammps_with_args();
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS (");
}
void TearDown() override
{
::testing::internal::CaptureStdout();
f_lammps_close();
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.substr(0, 16).c_str(), "Total wall time:");
lmp = nullptr;
}
};
TEST_F(LAMMPS_neighbors, pair)
{
f_lammps_setup_neigh_tests();
int pair_neighlist = f_lammps_pair_neighlist_test();
Pair *pair = lmp->force->pair_match("lj/cut", 1, 0);
int index = -2;
if (pair != nullptr) {
for (int i = 0; i < lmp->neighbor->nlist; i++) {
NeighList *list = lmp->neighbor->lists[i];
if ((list->requestor_type == NeighList::PAIR) and (pair == list->requestor) and
(list->id == 0)) {
index = i;
break;
}
}
}
EXPECT_EQ(index, pair_neighlist);
};
TEST_F(LAMMPS_neighbors, fix)
{
if (not Info::has_package("REPLICA")) GTEST_SKIP();
f_lammps_setup_neigh_tests();
auto *fix = lmp->modify->get_fix_by_id("f");
EXPECT_NE(fix, nullptr);
int ilist = -2;
for (int i = 0; i < lmp->neighbor->nlist; i++) {
NeighList *list = lmp->neighbor->lists[i];
if ((list->requestor_type == NeighList::FIX) and (fix == list->requestor) and
(list->id == 0)) {
ilist = i;
break;
}
}
EXPECT_EQ(ilist, f_lammps_fix_neighlist_test());
};
TEST_F(LAMMPS_neighbors, compute)
{
f_lammps_setup_neigh_tests();
auto *compute = lmp->modify->get_compute_by_id("c");
EXPECT_NE(compute, nullptr);
int ilist = -2;
for (int i = 0; i < lmp->neighbor->nlist; i++) {
NeighList *list = lmp->neighbor->lists[i];
if ((list->requestor_type == NeighList::COMPUTE) and (compute == list->requestor) and
(list->id == 0)) {
ilist = i;
break;
}
}
EXPECT_EQ(ilist, f_lammps_compute_neighlist_test());
};
TEST_F(LAMMPS_neighbors, numelements)
{
f_lammps_setup_neigh_tests();
int num_neigh = 0;
int pair_id = f_lammps_pair_neighlist_test();
num_neigh = f_lammps_neighlist_num_elements(pair_id);
EXPECT_EQ(num_neigh, lammps_neighlist_num_elements(lmp, pair_id));
if (Info::has_package("REPLICA")) {
int fix_id = f_lammps_fix_neighlist_test();
num_neigh = f_lammps_neighlist_num_elements(fix_id);
EXPECT_EQ(num_neigh, lammps_neighlist_num_elements(lmp, fix_id));
}
int compute_id = f_lammps_compute_neighlist_test();
num_neigh = f_lammps_neighlist_num_elements(compute_id);
EXPECT_EQ(num_neigh, lammps_neighlist_num_elements(lmp, compute_id));
};
} // namespace LAMMPS_NS
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