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add unit tests for c-library interface

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This commit is contained in:
Axel Kohlmeyer
2023-01-29 14:13:28 -05:00
parent 370c701f89
commit f653ad7990
1 changed files with 234 additions and 0 deletions
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234
unittest/c-library/test_library_scatter_gather.cpp
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@ -92,6 +92,7 @@ TEST_F(GatherProperties, gather_bonds_newton_on)
}
EXPECT_EQ(count, 10);
delete[] bonds;
#undef CHECK_BOND
};
TEST_F(GatherProperties, gather_bonds_newton_off)
@ -132,4 +133,237 @@ TEST_F(GatherProperties, gather_bonds_newton_off)
}
EXPECT_EQ(count, 10);
delete[] bonds;
#undef CHECK_BOND
};
TEST_F(GatherProperties, gather_angles_newton_on)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
std::string input = path_join(INPUT_DIR, "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 nangles = *(bigint *)lammps_extract_global(lmp, "nangles");
EXPECT_EQ(nangles, 30);
tagint *angles = new tagint[4 * nangles];
lammps_gather_angles(lmp, angles);
#define CHECK_ANGLE(idx, type, atom1, atom2, atom3) \
if (((angles[4 * idx + 1] == atom1) && (angles[4 * idx + 2] == atom2) && \
(angles[4 * idx + 3] == atom3)) || \
((angles[4 * idx + 1] == atom3) && (angles[4 * idx + 2] == atom2) && \
(angles[4 * idx + 3] == atom1))) { \
EXPECT_EQ(angles[4 * idx], type); \
++count; \
}
// check validity of a few angles by comparing the angle type and counting the matches.
int count = 0;
for (bigint i = 0; i < nangles; ++i) {
CHECK_ANGLE(i, 4, 2, 1, 3);
CHECK_ANGLE(i, 4, 1, 3, 5);
CHECK_ANGLE(i, 4, 1, 3, 4);
CHECK_ANGLE(i, 4, 13, 12, 15);
CHECK_ANGLE(i, 4, 13, 12, 14);
CHECK_ANGLE(i, 2, 5, 3, 6);
CHECK_ANGLE(i, 2, 4, 3, 6);
CHECK_ANGLE(i, 3, 3, 6, 7);
CHECK_ANGLE(i, 3, 3, 6, 8);
CHECK_ANGLE(i, 1, 22, 21, 23);
}
EXPECT_EQ(count, 10);
delete[] angles;
#undef CHECK_ANGLE
};
TEST_F(GatherProperties, gather_angles_newton_off)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
std::string input = path_join(INPUT_DIR, "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 nangles = *(bigint *)lammps_extract_global(lmp, "nangles");
EXPECT_EQ(nangles, 30);
tagint *angles = new tagint[4 * nangles];
lammps_gather_angles(lmp, angles);
#define CHECK_ANGLE(idx, type, atom1, atom2, atom3) \
if (((angles[4 * idx + 1] == atom1) && (angles[4 * idx + 2] == atom2) && \
(angles[4 * idx + 3] == atom3)) || \
((angles[4 * idx + 1] == atom3) && (angles[4 * idx + 2] == atom2) && \
(angles[4 * idx + 3] == atom1))) { \
EXPECT_EQ(angles[4 * idx], type); \
++count; \
}
// check validity of a few angles by comparing the angle type and counting the matches.
int count = 0;
for (bigint i = 0; i < nangles; ++i) {
CHECK_ANGLE(i, 4, 2, 1, 3);
CHECK_ANGLE(i, 4, 1, 3, 5);
CHECK_ANGLE(i, 4, 1, 3, 4);
CHECK_ANGLE(i, 4, 13, 12, 15);
CHECK_ANGLE(i, 4, 13, 12, 14);
CHECK_ANGLE(i, 2, 5, 3, 6);
CHECK_ANGLE(i, 2, 4, 3, 6);
CHECK_ANGLE(i, 3, 3, 6, 7);
CHECK_ANGLE(i, 3, 3, 6, 8);
CHECK_ANGLE(i, 1, 22, 21, 23);
}
EXPECT_EQ(count, 10);
delete[] angles;
#undef CHECK_ANGLES
};
TEST_F(GatherProperties, gather_dihedrals_newton_on)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
std::string input = path_join(INPUT_DIR, "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 ndihedrals = *(bigint *)lammps_extract_global(lmp, "ndihedrals");
EXPECT_EQ(ndihedrals, 31);
tagint *dihedrals = new tagint[5 * ndihedrals];
lammps_gather_dihedrals(lmp, dihedrals);
#define CHECK_DIHEDRAL(idx, type, atom1, atom2, atom3, atom4) \
if ((dihedrals[5 * idx + 1] == atom1) && (dihedrals[5 * idx + 2] == atom2) && \
(dihedrals[5 * idx + 3] == atom3) && (dihedrals[5 * idx + 4] == atom4)) { \
EXPECT_EQ(dihedrals[5 * idx], type); \
++count; \
}
// check validity of a few dihedrals by comparing the dihedral type and counting the matches.
int count = 0;
for (bigint i = 0; i < ndihedrals; ++i) {
CHECK_DIHEDRAL(i, 2, 2, 1, 3, 6);
CHECK_DIHEDRAL(i, 2, 2, 1, 3, 4);
CHECK_DIHEDRAL(i, 3, 2, 1, 3, 5);
CHECK_DIHEDRAL(i, 1, 1, 3, 6, 8);
CHECK_DIHEDRAL(i, 1, 1, 3, 6, 7);
CHECK_DIHEDRAL(i, 5, 4, 3, 6, 8);
CHECK_DIHEDRAL(i, 5, 4, 3, 6, 7);
CHECK_DIHEDRAL(i, 5, 16, 10, 12, 13);
CHECK_DIHEDRAL(i, 5, 16, 10, 12, 14);
CHECK_DIHEDRAL(i, 5, 16, 10, 12, 15);
}
EXPECT_EQ(count, 10);
delete[] dihedrals;
#undef CHECK_DIHEDRAL
};
TEST_F(GatherProperties, gather_dihedrals_newton_off)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
std::string input = path_join(INPUT_DIR, "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 ndihedrals = *(bigint *)lammps_extract_global(lmp, "ndihedrals");
EXPECT_EQ(ndihedrals, 31);
tagint *dihedrals = new tagint[5 * ndihedrals];
lammps_gather_dihedrals(lmp, dihedrals);
#define CHECK_DIHEDRAL(idx, type, atom1, atom2, atom3, atom4) \
if ((dihedrals[5 * idx + 1] == atom1) && (dihedrals[5 * idx + 2] == atom2) && \
(dihedrals[5 * idx + 3] == atom3) && (dihedrals[5 * idx + 4] == atom4)) { \
EXPECT_EQ(dihedrals[5 * idx], type); \
++count; \
}
// check validity of a few dihedrals by comparing the dihedral type and counting the matches.
int count = 0;
for (bigint i = 0; i < ndihedrals; ++i) {
CHECK_DIHEDRAL(i, 2, 2, 1, 3, 6);
CHECK_DIHEDRAL(i, 2, 2, 1, 3, 4);
CHECK_DIHEDRAL(i, 3, 2, 1, 3, 5);
CHECK_DIHEDRAL(i, 1, 1, 3, 6, 8);
CHECK_DIHEDRAL(i, 1, 1, 3, 6, 7);
CHECK_DIHEDRAL(i, 5, 4, 3, 6, 8);
CHECK_DIHEDRAL(i, 5, 4, 3, 6, 7);
CHECK_DIHEDRAL(i, 5, 16, 10, 12, 13);
CHECK_DIHEDRAL(i, 5, 16, 10, 12, 14);
CHECK_DIHEDRAL(i, 5, 16, 10, 12, 15);
}
EXPECT_EQ(count, 10);
delete[] dihedrals;
#undef CHECK_DIHEDRALS
};
TEST_F(GatherProperties, gather_impropers_newton_on)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
std::string input = path_join(INPUT_DIR, "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 nimpropers = *(bigint *)lammps_extract_global(lmp, "nimpropers");
EXPECT_EQ(nimpropers, 2);
tagint *impropers = new tagint[5 * nimpropers];
lammps_gather_impropers(lmp, impropers);
#define CHECK_IMPROPER(idx, type, atom1, atom2, atom3, atom4) \
if ((impropers[5 * idx + 1] == atom1) && (impropers[5 * idx + 2] == atom2) && \
(impropers[5 * idx + 3] == atom3) && (impropers[5 * idx + 4] == atom4)) { \
EXPECT_EQ(impropers[5 * idx], type); \
++count; \
}
// check validity of a few impropers by comparing the improper type and counting the matches.
int count = 0;
for (bigint i = 0; i < nimpropers; ++i) {
CHECK_IMPROPER(i, 1, 6, 3, 8, 7);
CHECK_IMPROPER(i, 2, 8, 6, 10, 9);
}
EXPECT_EQ(count, 2);
delete[] impropers;
#undef CHECK_IMPROPER
};
TEST_F(GatherProperties, gather_impropers_newton_off)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
std::string input = path_join(INPUT_DIR, "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 nimpropers = *(bigint *)lammps_extract_global(lmp, "nimpropers");
EXPECT_EQ(nimpropers, 2);
tagint *impropers = new tagint[5 * nimpropers];
lammps_gather_impropers(lmp, impropers);
#define CHECK_IMPROPER(idx, type, atom1, atom2, atom3, atom4) \
if ((impropers[5 * idx + 1] == atom1) && (impropers[5 * idx + 2] == atom2) && \
(impropers[5 * idx + 3] == atom3) && (impropers[5 * idx + 4] == atom4)) { \
EXPECT_EQ(impropers[5 * idx], type); \
++count; \
}
// check validity of a few impropers by comparing the improper type and counting the matches.
int count = 0;
for (bigint i = 0; i < nimpropers; ++i) {
CHECK_IMPROPER(i, 1, 6, 3, 8, 7);
CHECK_IMPROPER(i, 2, 8, 6, 10, 9);
}
EXPECT_EQ(count, 2);
delete[] impropers;
#undef CHECK_IMPROPERS
};