Implemented lmp_gather_bonds, lmp_find_*_neighlist, lmp_neighlist_num_elements, and their unit tests and documentation

2022-10-24 01:00:48 -05:00
parent 2275281c2e
commit 785b46e57b
6 changed files with 557 additions and 22 deletions
--- a/unittest/fortran/wrap_neighlist.cpp
+++ b/unittest/fortran/wrap_neighlist.cpp
@ -0,0 +1,123 @@
+// unit tests for accessing neighbor lists in a LAMMPS instance through the Fortran wrapper
+
+#include "lammps.h"
+#include "library.h"
+#include "force.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "info.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));
+};
+
+} // LAMMPS_NS