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This commit is contained in:
Axel Kohlmeyer
2021-04-03 11:04:02 -04:00
parent cfc39b5a73
commit 7244ccf8b1
1 changed files with 33 additions and 28 deletions
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61
unittest/c-library/test_library_properties.cpp
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@ -346,15 +346,18 @@ TEST_F(LibraryProperties, neighlist)
lammps_command(lmp, "run 0 post no"); lammps_command(lmp, "run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
int nhisto = *(double *)lammps_extract_fix(lmp,"dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,0,0); int nhisto =
int nskip = *(double *)lammps_extract_fix(lmp,"dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,1,0); *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 0, 0);
double minval = *(double *)lammps_extract_fix(lmp,"dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,2,0); int nskip = *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 1, 0);
double maxval = *(double *)lammps_extract_fix(lmp,"dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,3,0); double minval =
*(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 2, 0);
double maxval =
*(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 3, 0);
// 21 pair distances counted, none skipped, smallest 1.0, largest 2.1 // 21 pair distances counted, none skipped, smallest 1.0, largest 2.1
EXPECT_EQ(nhisto,21); EXPECT_EQ(nhisto, 21);
EXPECT_EQ(nskip,0); EXPECT_EQ(nskip, 0);
EXPECT_DOUBLE_EQ(minval,1.0); EXPECT_DOUBLE_EQ(minval, 1.0);
EXPECT_DOUBLE_EQ(maxval,2.1); EXPECT_DOUBLE_EQ(maxval, 2.1);
const int nlocal = lammps_extract_setting(lmp, "nlocal"); const int nlocal = lammps_extract_setting(lmp, "nlocal");
EXPECT_EQ(nlocal, numatoms); EXPECT_EQ(nlocal, numatoms);
@ -364,9 +367,9 @@ TEST_F(LibraryProperties, neighlist)
EXPECT_NE(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 2, 0), -1); EXPECT_NE(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 2, 0), -1);
EXPECT_EQ(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 0, 0), -1); EXPECT_EQ(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 0, 0), -1);
EXPECT_EQ(lammps_find_pair_neighlist(lmp, "hybrid/overlay", 1, 0, 0), -1); EXPECT_EQ(lammps_find_pair_neighlist(lmp, "hybrid/overlay", 1, 0, 0), -1);
EXPECT_NE(lammps_find_compute_neighlist(lmp, "dist", 0),-1); EXPECT_NE(lammps_find_compute_neighlist(lmp, "dist", 0), -1);
EXPECT_EQ(lammps_find_fix_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); EXPECT_EQ(lammps_find_compute_neighlist(lmp, "xxx", 0), -1);
// full neighbor list for 4 type 1 atoms // full neighbor list for 4 type 1 atoms
// all have 3 type 1 atom neighbors // all have 3 type 1 atom neighbors
@ -374,11 +377,11 @@ TEST_F(LibraryProperties, neighlist)
int num = lammps_neighlist_num_elements(lmp, idx); int num = lammps_neighlist_num_elements(lmp, idx);
EXPECT_EQ(num, 4); EXPECT_EQ(num, 4);
int iatom, inum, *neighbors; int iatom, inum, *neighbors;
for (int i=0; i < num; ++i) { for (int i = 0; i < num; ++i) {
lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors); lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
EXPECT_EQ(iatom,i); EXPECT_EQ(iatom, i);
EXPECT_EQ(inum,3); EXPECT_EQ(inum, 3);
EXPECT_NE(neighbors,nullptr); EXPECT_NE(neighbors, nullptr);
} }
// half neighbor list for all pairs between type 1 and type 2 // half neighbor list for all pairs between type 1 and type 2
@ -386,11 +389,13 @@ TEST_F(LibraryProperties, neighlist)
idx = lammps_find_pair_neighlist(lmp, "morse", 0, 0, 0); idx = lammps_find_pair_neighlist(lmp, "morse", 0, 0, 0);
num = lammps_neighlist_num_elements(lmp, idx); num = lammps_neighlist_num_elements(lmp, idx);
EXPECT_EQ(num, nlocal); EXPECT_EQ(num, nlocal);
for (int i=0; i < num; ++i) { for (int i = 0; i < num; ++i) {
lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors); lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
if (i < 4) EXPECT_EQ(inum, 3); if (i < 4)
else EXPECT_EQ(inum,0); EXPECT_EQ(inum, 3);
EXPECT_NE(neighbors,nullptr); else
EXPECT_EQ(inum, 0);
EXPECT_NE(neighbors, nullptr);
} }
// half neighbor list between type 2 atoms only // half neighbor list between type 2 atoms only
@ -398,30 +403,30 @@ TEST_F(LibraryProperties, neighlist)
idx = lammps_find_pair_neighlist(lmp, "lj/cut", 1, 1, 0); idx = lammps_find_pair_neighlist(lmp, "lj/cut", 1, 1, 0);
num = lammps_neighlist_num_elements(lmp, idx); num = lammps_neighlist_num_elements(lmp, idx);
EXPECT_EQ(num, 3); EXPECT_EQ(num, 3);
for (int i=0; i < num; ++i) { for (int i = 0; i < num; ++i) {
lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors); lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
EXPECT_EQ(inum,2-i); EXPECT_EQ(inum, 2 - i);
EXPECT_NE(neighbors,nullptr); EXPECT_NE(neighbors, nullptr);
} }
// half neighbor list between all pairs. same as simple lj/cut case // half neighbor list between all pairs. same as simple lj/cut case
idx = lammps_find_pair_neighlist(lmp, "lj/cut", 1, 2, 0); idx = lammps_find_pair_neighlist(lmp, "lj/cut", 1, 2, 0);
num = lammps_neighlist_num_elements(lmp, idx); num = lammps_neighlist_num_elements(lmp, idx);
EXPECT_EQ(num, nlocal); EXPECT_EQ(num, nlocal);
for (int i=0; i < num; ++i) { for (int i = 0; i < num; ++i) {
lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors); lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
EXPECT_EQ(inum,nlocal-1-i); EXPECT_EQ(inum, nlocal - 1 - i);
EXPECT_NE(neighbors,nullptr); EXPECT_NE(neighbors, nullptr);
} }
// the compute has a half neighbor list // the compute has a half neighbor list
idx = lammps_find_compute_neighlist(lmp, "dist", 0); idx = lammps_find_compute_neighlist(lmp, "dist", 0);
num = lammps_neighlist_num_elements(lmp, idx); num = lammps_neighlist_num_elements(lmp, idx);
EXPECT_EQ(num, nlocal); EXPECT_EQ(num, nlocal);
for (int i=0; i < num; ++i) { for (int i = 0; i < num; ++i) {
lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors); lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
EXPECT_EQ(inum,nlocal-1-i); EXPECT_EQ(inum, nlocal - 1 - i);
EXPECT_NE(neighbors,nullptr); EXPECT_NE(neighbors, nullptr);
} }
}; };