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add tests for gathering angles, dihedrals, impropers from fortran

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This commit is contained in:
Axel Kohlmeyer
2023-02-02 20:58:47 -05:00
parent 5797ba5bcf
commit 8a0e9f6018
2 changed files with 347 additions and 35 deletions
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70
unittest/fortran/wrap_gather_scatter.cpp
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@ -32,9 +32,15 @@ void f_lammps_scatter_atoms_positions();
void f_lammps_setup_gather_topology();
int f_lammps_test_gather_bonds_small();
int f_lammps_test_gather_bonds_big();
int f_lammps_test_gather_angles_small();
int f_lammps_test_gather_angles_big();
int f_lammps_test_gather_dihedrals_small();
int f_lammps_test_gather_dihedrals_big();
int f_lammps_test_gather_impropers_small();
int f_lammps_test_gather_impropers_big();
double f_lammps_gather_pe_atom(int);
double f_lammps_gather_pe_atom_concat(int);
void f_lammps_gather_pe_atom_subset(int*, double*);
void f_lammps_gather_pe_atom_subset(int *, double *);
void f_lammps_scatter_compute();
void f_lammps_scatter_subset_compute();
}
@ -229,6 +235,39 @@ TEST_F(LAMMPS_gather_scatter, gather_bonds)
#endif
};
TEST_F(LAMMPS_gather_scatter, gather_angles)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
f_lammps_setup_gather_topology();
#ifdef LAMMPS_BIGBIG
EXPECT_EQ(f_lammps_test_gather_angles_big(), 10);
#else
EXPECT_EQ(f_lammps_test_gather_angles_small(), 10);
#endif
};
TEST_F(LAMMPS_gather_scatter, gather_dihedrals)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
f_lammps_setup_gather_topology();
#ifdef LAMMPS_BIGBIG
EXPECT_EQ(f_lammps_test_gather_dihedrals_big(), 10);
#else
EXPECT_EQ(f_lammps_test_gather_dihedrals_small(), 10);
#endif
};
TEST_F(LAMMPS_gather_scatter, gather_impropers)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
f_lammps_setup_gather_topology();
#ifdef LAMMPS_BIGBIG
EXPECT_EQ(f_lammps_test_gather_impropers_big(), 2);
#else
EXPECT_EQ(f_lammps_test_gather_impropers_small(), 2);
#endif
};
TEST_F(LAMMPS_gather_scatter, gather_compute)
{
#ifdef LAMMPS_BIGBIG
@ -237,9 +276,8 @@ TEST_F(LAMMPS_gather_scatter, gather_compute)
f_lammps_setup_gather_scatter();
lammps_command(lmp, "run 0");
int natoms = lmp->atom->natoms;
int *tag = lmp->atom->tag;
double *pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
LMP_TYPE_VECTOR);
int *tag = lmp->atom->tag;
double *pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR);
for (int i = 0; i < natoms; i++)
EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]);
#endif
@ -253,9 +291,8 @@ TEST_F(LAMMPS_gather_scatter, gather_compute_concat)
f_lammps_setup_gather_scatter();
lammps_command(lmp, "run 0");
int natoms = lmp->atom->natoms;
int *tag = lmp->atom->tag;
double *pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
LMP_TYPE_VECTOR);
int *tag = lmp->atom->tag;
double *pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR);
for (int i = 0; i < natoms; i++)
EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]);
#endif
@ -268,16 +305,15 @@ TEST_F(LAMMPS_gather_scatter, gather_compute_subset)
#else
f_lammps_setup_gather_scatter();
lammps_command(lmp, "run 0");
int ids[2] = {3, 1};
int *tag = lmp->atom->tag;
double pe[2] = {0.0, 0.0};
int nlocal = lammps_extract_setting(lmp, "nlocal");
double *pa_pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
LMP_TYPE_VECTOR);
int ids[2] = {3, 1};
int *tag = lmp->atom->tag;
double pe[2] = {0.0, 0.0};
int nlocal = lammps_extract_setting(lmp, "nlocal");
double *pa_pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR);
for (int i = 0; i < nlocal; i++) {
if(tag[i] == ids[0]) pe[0] = pa_pe[i];
if(tag[i] == ids[1]) pe[1] = pa_pe[i];
if (tag[i] == ids[0]) pe[0] = pa_pe[i];
if (tag[i] == ids[1]) pe[1] = pa_pe[i];
}
double ftn_pe[2];
@ -299,7 +335,7 @@ TEST_F(LAMMPS_gather_scatter, scatter_compute)
lammps_gather(lmp, "c_pe", 1, 1, pe);
double *old_pe = new double[natoms];
for (int i = 0; i < natoms; i++)
old_pe[i] = pe[i];
old_pe[i] = pe[i];
EXPECT_DOUBLE_EQ(pe[0], old_pe[0]);
EXPECT_DOUBLE_EQ(pe[1], old_pe[1]);
EXPECT_DOUBLE_EQ(pe[2], old_pe[2]);
@ -325,7 +361,7 @@ TEST_F(LAMMPS_gather_scatter, scatter_subset_compute)
lammps_gather(lmp, "c_pe", 1, 1, pe);
double *old_pe = new double[natoms];
for (int i = 0; i < natoms; i++)
old_pe[i] = pe[i];
old_pe[i] = pe[i];
EXPECT_DOUBLE_EQ(pe[0], old_pe[0]);
EXPECT_DOUBLE_EQ(pe[1], old_pe[1]);
EXPECT_DOUBLE_EQ(pe[2], old_pe[2]);