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complete porting python neighborlist test to c-library version

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This commit is contained in:
Axel Kohlmeyer
2021-04-03 10:44:07 -04:00
parent 6205375c03
commit cfc39b5a73
1 changed files with 56 additions and 0 deletions
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56
unittest/c-library/test_library_properties.cpp
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@ -367,6 +367,62 @@ TEST_F(LibraryProperties, neighlist)
EXPECT_NE(lammps_find_compute_neighlist(lmp, "dist", 0),-1);
EXPECT_EQ(lammps_find_fix_neighlist(lmp, "dist", 0),-1);
EXPECT_EQ(lammps_find_compute_neighlist(lmp, "xxx", 0),-1);
// full neighbor list for 4 type 1 atoms
// all have 3 type 1 atom neighbors
int idx = lammps_find_pair_neighlist(lmp, "sw", 1, 0, 0);
int num = lammps_neighlist_num_elements(lmp, idx);
EXPECT_EQ(num, 4);
int iatom, inum, *neighbors;
for (int i=0; i < num; ++i) {
lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
EXPECT_EQ(iatom,i);
EXPECT_EQ(inum,3);
EXPECT_NE(neighbors,nullptr);
}
// half neighbor list for all pairs between type 1 and type 2
// 4 type 1 atoms with 3 type 2 neighbors and 3 type 2 atoms without neighbors
idx = lammps_find_pair_neighlist(lmp, "morse", 0, 0, 0);
num = lammps_neighlist_num_elements(lmp, idx);
EXPECT_EQ(num, nlocal);
for (int i=0; i < num; ++i) {
lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
if (i < 4) EXPECT_EQ(inum, 3);
else EXPECT_EQ(inum,0);
EXPECT_NE(neighbors,nullptr);
}
// half neighbor list between type 2 atoms only
// 3 pairs with 2, 1, 0 neighbors
idx = lammps_find_pair_neighlist(lmp, "lj/cut", 1, 1, 0);
num = lammps_neighlist_num_elements(lmp, idx);
EXPECT_EQ(num, 3);
for (int i=0; i < num; ++i) {
lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
EXPECT_EQ(inum,2-i);
EXPECT_NE(neighbors,nullptr);
}
// half neighbor list between all pairs. same as simple lj/cut case
idx = lammps_find_pair_neighlist(lmp, "lj/cut", 1, 2, 0);
num = lammps_neighlist_num_elements(lmp, idx);
EXPECT_EQ(num, nlocal);
for (int i=0; i < num; ++i) {
lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
EXPECT_EQ(inum,nlocal-1-i);
EXPECT_NE(neighbors,nullptr);
}
// the compute has a half neighbor list
idx = lammps_find_compute_neighlist(lmp, "dist", 0);
num = lammps_neighlist_num_elements(lmp, idx);
EXPECT_EQ(num, nlocal);
for (int i=0; i < num; ++i) {
lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
EXPECT_EQ(inum,nlocal-1-i);
EXPECT_NE(neighbors,nullptr);
}
};
class AtomProperties : public ::testing::Test {