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Merge branch 'master' into pair-potential-file-unit-convert

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This commit is contained in:
Axel Kohlmeyer
2020-06-24 20:24:51 -04:00
parent 3d6095c278 22c88b80dc
commit aa94d3f723
107 changed files with 6951 additions and 484 deletions
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591
unittest/formats/test_atom_styles.cpp
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@ -36,6 +36,10 @@
#endif
#endif
#define GETIDX(i) lmp->atom->map(i)
using LAMMPS_NS::utils::split_words;
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
@ -332,32 +336,33 @@ TEST_F(AtomStyleTest, atomic)
ASSERT_EQ(lmp->atom->molecular, 0);
ASSERT_EQ(lmp->atom->ntypes, 2);
double **x = lmp->atom->x;
double **v = lmp->atom->v;
ASSERT_DOUBLE_EQ(x[0][0], -2.0);
ASSERT_DOUBLE_EQ(x[0][1], 2.0);
ASSERT_DOUBLE_EQ(x[0][2], 0.1);
ASSERT_DOUBLE_EQ(x[1][0], -2.0);
ASSERT_DOUBLE_EQ(x[1][1], -2.0);
ASSERT_DOUBLE_EQ(x[1][2], -0.1);
ASSERT_DOUBLE_EQ(x[2][0], 2.0);
ASSERT_DOUBLE_EQ(x[2][1], 2.0);
ASSERT_DOUBLE_EQ(x[2][2], -0.1);
ASSERT_DOUBLE_EQ(x[3][0], 2.0);
ASSERT_DOUBLE_EQ(x[3][1], -2.0);
ASSERT_DOUBLE_EQ(x[3][2], 0.1);
ASSERT_DOUBLE_EQ(v[0][0], 0.0);
ASSERT_DOUBLE_EQ(v[0][1], 0.0);
ASSERT_DOUBLE_EQ(v[0][2], 0.0);
ASSERT_DOUBLE_EQ(v[1][0], 0.0);
ASSERT_DOUBLE_EQ(v[1][1], 0.0);
ASSERT_DOUBLE_EQ(v[1][2], 0.0);
ASSERT_DOUBLE_EQ(v[2][0], 0.0);
ASSERT_DOUBLE_EQ(v[2][1], 0.0);
ASSERT_DOUBLE_EQ(v[2][2], 0.0);
ASSERT_DOUBLE_EQ(v[3][0], 0.0);
ASSERT_DOUBLE_EQ(v[3][1], 0.0);
ASSERT_DOUBLE_EQ(v[3][2], 0.0);
double **x = lmp->atom->x;
double **v = lmp->atom->v;
tagint *tag = lmp->atom->tag;
ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0);
ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4);
@ -389,18 +394,18 @@ TEST_F(AtomStyleTest, atomic)
x = lmp->atom->x;
v = lmp->atom->v;
ASSERT_DOUBLE_EQ(x[0][0], -2.0);
ASSERT_DOUBLE_EQ(x[0][1], 2.0);
ASSERT_DOUBLE_EQ(x[0][2], 0.1);
ASSERT_DOUBLE_EQ(x[1][0], 2.0);
ASSERT_DOUBLE_EQ(x[1][1], 2.0);
ASSERT_DOUBLE_EQ(x[1][2], -0.1);
ASSERT_DOUBLE_EQ(v[0][0], 0.0);
ASSERT_DOUBLE_EQ(v[0][1], 0.0);
ASSERT_DOUBLE_EQ(v[0][2], 0.0);
ASSERT_DOUBLE_EQ(v[1][0], 0.0);
ASSERT_DOUBLE_EQ(v[1][1], 0.0);
ASSERT_DOUBLE_EQ(v[1][2], 0.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0);
ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4);
@ -414,6 +419,60 @@ TEST_F(AtomStyleTest, atomic)
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->atom->map_tag_max, 2);
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("replicate 2 2 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->atom->map_tag_max, 16);
x = lmp->atom->x;
tag = lmp->atom->tag;
ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 6.0);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], 0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 10.0);
ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], -0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 10.0);
ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], 0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], 10.0);
ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], -0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(7)][0], 6.0);
ASSERT_DOUBLE_EQ(x[GETIDX(7)][1], 10.0);
ASSERT_DOUBLE_EQ(x[GETIDX(7)][2], 0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(8)][0], 10.0);
ASSERT_DOUBLE_EQ(x[GETIDX(8)][1], 10.0);
ASSERT_DOUBLE_EQ(x[GETIDX(8)][2], -0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(9)][0], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(9)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(9)][2], 8.1);
ASSERT_DOUBLE_EQ(x[GETIDX(10)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(10)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(10)][2], 7.9);
ASSERT_DOUBLE_EQ(x[GETIDX(11)][0], 6.0);
ASSERT_DOUBLE_EQ(x[GETIDX(11)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(11)][2], 8.1);
ASSERT_DOUBLE_EQ(x[GETIDX(12)][0], 10.0);
ASSERT_DOUBLE_EQ(x[GETIDX(12)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(12)][2], 7.9);
ASSERT_DOUBLE_EQ(x[GETIDX(13)][0], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(13)][1], 10.0);
ASSERT_DOUBLE_EQ(x[GETIDX(13)][2], 8.1);
ASSERT_DOUBLE_EQ(x[GETIDX(14)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(14)][1], 10.0);
ASSERT_DOUBLE_EQ(x[GETIDX(14)][2], 7.9);
ASSERT_DOUBLE_EQ(x[GETIDX(15)][0], 6.0);
ASSERT_DOUBLE_EQ(x[GETIDX(15)][1], 10.0);
ASSERT_DOUBLE_EQ(x[GETIDX(15)][2], 8.1);
ASSERT_DOUBLE_EQ(x[GETIDX(16)][0], 10.0);
ASSERT_DOUBLE_EQ(x[GETIDX(16)][1], 10.0);
ASSERT_DOUBLE_EQ(x[GETIDX(16)][2], 7.9);
}
TEST_F(AtomStyleTest, charge)
@ -664,34 +723,34 @@ TEST_F(AtomStyleTest, charge)
double **x = lmp->atom->x;
double **v = lmp->atom->v;
double *q = lmp->atom->q;
ASSERT_DOUBLE_EQ(x[0][0], -2.0);
ASSERT_DOUBLE_EQ(x[0][1], 2.0);
ASSERT_DOUBLE_EQ(x[0][2], 0.1);
ASSERT_DOUBLE_EQ(x[1][0], -2.0);
ASSERT_DOUBLE_EQ(x[1][1], -2.0);
ASSERT_DOUBLE_EQ(x[1][2], -0.1);
ASSERT_DOUBLE_EQ(x[2][0], 2.0);
ASSERT_DOUBLE_EQ(x[2][1], 2.0);
ASSERT_DOUBLE_EQ(x[2][2], -0.1);
ASSERT_DOUBLE_EQ(x[3][0], 2.0);
ASSERT_DOUBLE_EQ(x[3][1], -2.0);
ASSERT_DOUBLE_EQ(x[3][2], 0.1);
ASSERT_DOUBLE_EQ(v[0][0], 0.0);
ASSERT_DOUBLE_EQ(v[0][1], 0.0);
ASSERT_DOUBLE_EQ(v[0][2], 0.0);
ASSERT_DOUBLE_EQ(v[1][0], 0.0);
ASSERT_DOUBLE_EQ(v[1][1], 0.0);
ASSERT_DOUBLE_EQ(v[1][2], 0.0);
ASSERT_DOUBLE_EQ(v[2][0], 0.0);
ASSERT_DOUBLE_EQ(v[2][1], 0.0);
ASSERT_DOUBLE_EQ(v[2][2], 0.0);
ASSERT_DOUBLE_EQ(v[3][0], 0.0);
ASSERT_DOUBLE_EQ(v[3][1], 0.0);
ASSERT_DOUBLE_EQ(v[3][2], 0.0);
ASSERT_DOUBLE_EQ(q[0], -0.5);
ASSERT_DOUBLE_EQ(q[1], 0.5);
ASSERT_DOUBLE_EQ(q[2], -1.0);
ASSERT_DOUBLE_EQ(q[3], 1.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
ASSERT_DOUBLE_EQ(q[GETIDX(1)], -0.5);
ASSERT_DOUBLE_EQ(q[GETIDX(2)], 0.5);
ASSERT_DOUBLE_EQ(q[GETIDX(3)], -1.0);
ASSERT_DOUBLE_EQ(q[GETIDX(4)], 1.0);
ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0);
ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4);
@ -704,6 +763,7 @@ TEST_F(AtomStyleTest, charge)
lmp->input->one("delete_atoms group two compress no");
lmp->input->one("write_restart test_atom_styles.restart");
lmp->input->one("clear");
EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
lmp->input->one("read_restart test_atom_styles.restart");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge"));
@ -721,25 +781,386 @@ TEST_F(AtomStyleTest, charge)
x = lmp->atom->x;
v = lmp->atom->v;
q = lmp->atom->q;
ASSERT_DOUBLE_EQ(x[0][0], -2.0);
ASSERT_DOUBLE_EQ(x[0][1], 2.0);
ASSERT_DOUBLE_EQ(x[0][2], 0.1);
ASSERT_DOUBLE_EQ(x[1][0], 2.0);
ASSERT_DOUBLE_EQ(x[1][1], 2.0);
ASSERT_DOUBLE_EQ(x[1][2], -0.1);
ASSERT_DOUBLE_EQ(v[0][0], 0.0);
ASSERT_DOUBLE_EQ(v[0][1], 0.0);
ASSERT_DOUBLE_EQ(v[0][2], 0.0);
ASSERT_DOUBLE_EQ(v[1][0], 0.0);
ASSERT_DOUBLE_EQ(v[1][1], 0.0);
ASSERT_DOUBLE_EQ(v[1][2], 0.0);
ASSERT_DOUBLE_EQ(q[0], -0.5);
ASSERT_DOUBLE_EQ(q[1], -1.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
ASSERT_DOUBLE_EQ(q[GETIDX(1)], -0.5);
ASSERT_DOUBLE_EQ(q[GETIDX(3)], -1.0);
ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0);
ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4);
ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_ids");
lmp->input->one("replicate 2 2 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->atom->map_tag_max, 16);
q = lmp->atom->q;
ASSERT_DOUBLE_EQ(q[GETIDX(1)], -0.5);
ASSERT_DOUBLE_EQ(q[GETIDX(2)], -1.0);
ASSERT_DOUBLE_EQ(q[GETIDX(3)], -0.5);
ASSERT_DOUBLE_EQ(q[GETIDX(4)], -1.0);
ASSERT_DOUBLE_EQ(q[GETIDX(5)], -0.5);
ASSERT_DOUBLE_EQ(q[GETIDX(6)], -1.0);
ASSERT_DOUBLE_EQ(q[GETIDX(7)], -0.5);
ASSERT_DOUBLE_EQ(q[GETIDX(8)], -1.0);
ASSERT_DOUBLE_EQ(q[GETIDX(9)], -0.5);
ASSERT_DOUBLE_EQ(q[GETIDX(10)], -1.0);
ASSERT_DOUBLE_EQ(q[GETIDX(11)], -0.5);
ASSERT_DOUBLE_EQ(q[GETIDX(12)], -1.0);
ASSERT_DOUBLE_EQ(q[GETIDX(13)], -0.5);
ASSERT_DOUBLE_EQ(q[GETIDX(14)], -1.0);
ASSERT_DOUBLE_EQ(q[GETIDX(15)], -0.5);
ASSERT_DOUBLE_EQ(q[GETIDX(16)], -1.0);
}
TEST_F(AtomStyleTest, sphere)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("atom_style sphere");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere"));
ASSERT_NE(lmp->atom->avec, nullptr);
ASSERT_EQ(lmp->atom->natoms, 0);
ASSERT_EQ(lmp->atom->nlocal, 0);
ASSERT_EQ(lmp->atom->nghost, 0);
ASSERT_EQ(lmp->atom->nmax, 1);
ASSERT_EQ(lmp->atom->tag_enable, 1);
ASSERT_EQ(lmp->atom->molecular, 0);
ASSERT_EQ(lmp->atom->nellipsoids, 0);
ASSERT_EQ(lmp->atom->nlines, 0);
ASSERT_EQ(lmp->atom->ntris, 0);
ASSERT_EQ(lmp->atom->nbodies, 0);
ASSERT_EQ(lmp->atom->nbonds, 0);
ASSERT_EQ(lmp->atom->nangles, 0);
ASSERT_EQ(lmp->atom->ndihedrals, 0);
ASSERT_EQ(lmp->atom->nimpropers, 0);
ASSERT_EQ(lmp->atom->ntypes, 0);
ASSERT_EQ(lmp->atom->nbondtypes, 0);
ASSERT_EQ(lmp->atom->nangletypes, 0);
ASSERT_EQ(lmp->atom->ndihedraltypes, 0);
ASSERT_EQ(lmp->atom->nimpropertypes, 0);
ASSERT_EQ(lmp->atom->bond_per_atom, 0);
ASSERT_EQ(lmp->atom->angle_per_atom, 0);
ASSERT_EQ(lmp->atom->dihedral_per_atom, 0);
ASSERT_EQ(lmp->atom->improper_per_atom, 0);
ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0);
ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0);
ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0);
ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0);
ASSERT_EQ(lmp->atom->sphere_flag, 1);
ASSERT_EQ(lmp->atom->ellipsoid_flag, 0);
ASSERT_EQ(lmp->atom->line_flag, 0);
ASSERT_EQ(lmp->atom->tri_flag, 0);
ASSERT_EQ(lmp->atom->body_flag, 0);
ASSERT_EQ(lmp->atom->peri_flag, 0);
ASSERT_EQ(lmp->atom->electron_flag, 0);
ASSERT_EQ(lmp->atom->wavepacket_flag, 0);
ASSERT_EQ(lmp->atom->sph_flag, 0);
ASSERT_EQ(lmp->atom->molecule_flag, 0);
ASSERT_EQ(lmp->atom->molindex_flag, 0);
ASSERT_EQ(lmp->atom->molatom_flag, 0);
ASSERT_EQ(lmp->atom->q_flag, 0);
ASSERT_EQ(lmp->atom->mu_flag, 0);
ASSERT_EQ(lmp->atom->rmass_flag, 1);
ASSERT_EQ(lmp->atom->radius_flag, 1);
ASSERT_EQ(lmp->atom->omega_flag, 1);
ASSERT_EQ(lmp->atom->torque_flag, 1);
ASSERT_EQ(lmp->atom->angmom_flag, 0);
ASSERT_EQ(lmp->atom->vfrac_flag, 0);
ASSERT_EQ(lmp->atom->spin_flag, 0);
ASSERT_EQ(lmp->atom->eradius_flag, 0);
ASSERT_EQ(lmp->atom->ervel_flag, 0);
ASSERT_EQ(lmp->atom->erforce_flag, 0);
ASSERT_EQ(lmp->atom->cs_flag, 0);
ASSERT_EQ(lmp->atom->csforce_flag, 0);
ASSERT_EQ(lmp->atom->vforce_flag, 0);
ASSERT_EQ(lmp->atom->ervelforce_flag, 0);
ASSERT_EQ(lmp->atom->etag_flag, 0);
ASSERT_EQ(lmp->atom->rho_flag, 0);
ASSERT_EQ(lmp->atom->esph_flag, 0);
ASSERT_EQ(lmp->atom->cv_flag, 0);
ASSERT_EQ(lmp->atom->vest_flag, 0);
ASSERT_EQ(lmp->atom->dpd_flag, 0);
ASSERT_EQ(lmp->atom->edpd_flag, 0);
ASSERT_EQ(lmp->atom->tdpd_flag, 0);
ASSERT_EQ(lmp->atom->mesont_flag, 0);
ASSERT_EQ(lmp->atom->sp_flag, 0);
ASSERT_EQ(lmp->atom->x0_flag, 0);
ASSERT_EQ(lmp->atom->smd_flag, 0);
ASSERT_EQ(lmp->atom->damage_flag, 0);
ASSERT_EQ(lmp->atom->contact_radius_flag, 0);
ASSERT_EQ(lmp->atom->smd_data_9_flag, 0);
ASSERT_EQ(lmp->atom->smd_stress_flag, 0);
ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0);
ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0);
ASSERT_EQ(lmp->atom->pdscale, 1.0);
ASSERT_NE(lmp->atom->tag, nullptr);
ASSERT_NE(lmp->atom->type, nullptr);
ASSERT_NE(lmp->atom->mask, nullptr);
ASSERT_NE(lmp->atom->image, nullptr);
ASSERT_NE(lmp->atom->x, nullptr);
ASSERT_NE(lmp->atom->v, nullptr);
ASSERT_NE(lmp->atom->f, nullptr);
ASSERT_EQ(lmp->atom->q, nullptr);
ASSERT_EQ(lmp->atom->mu, nullptr);
ASSERT_NE(lmp->atom->omega, nullptr);
ASSERT_EQ(lmp->atom->angmom, nullptr);
ASSERT_NE(lmp->atom->torque, nullptr);
ASSERT_NE(lmp->atom->radius, nullptr);
ASSERT_NE(lmp->atom->rmass, nullptr);
ASSERT_EQ(lmp->atom->ellipsoid, nullptr);
ASSERT_EQ(lmp->atom->line, nullptr);
ASSERT_EQ(lmp->atom->tri, nullptr);
ASSERT_EQ(lmp->atom->body, nullptr);
ASSERT_EQ(lmp->atom->molecule, nullptr);
ASSERT_EQ(lmp->atom->molindex, nullptr);
ASSERT_EQ(lmp->atom->molatom, nullptr);
ASSERT_EQ(lmp->atom->num_bond, nullptr);
ASSERT_EQ(lmp->atom->bond_type, nullptr);
ASSERT_EQ(lmp->atom->bond_atom, nullptr);
ASSERT_EQ(lmp->atom->num_angle, nullptr);
ASSERT_EQ(lmp->atom->angle_type, nullptr);
ASSERT_EQ(lmp->atom->angle_atom1, nullptr);
ASSERT_EQ(lmp->atom->angle_atom2, nullptr);
ASSERT_EQ(lmp->atom->angle_atom3, nullptr);
ASSERT_EQ(lmp->atom->num_dihedral, nullptr);
ASSERT_EQ(lmp->atom->dihedral_type, nullptr);
ASSERT_EQ(lmp->atom->dihedral_atom1, nullptr);
ASSERT_EQ(lmp->atom->dihedral_atom2, nullptr);
ASSERT_EQ(lmp->atom->dihedral_atom3, nullptr);
ASSERT_EQ(lmp->atom->dihedral_atom4, nullptr);
ASSERT_EQ(lmp->atom->num_improper, nullptr);
ASSERT_EQ(lmp->atom->improper_type, nullptr);
ASSERT_EQ(lmp->atom->improper_atom1, nullptr);
ASSERT_EQ(lmp->atom->improper_atom2, nullptr);
ASSERT_EQ(lmp->atom->improper_atom3, nullptr);
ASSERT_EQ(lmp->atom->improper_atom4, nullptr);
ASSERT_EQ(lmp->atom->maxspecial, 1);
ASSERT_EQ(lmp->atom->nspecial, nullptr);
ASSERT_EQ(lmp->atom->special, nullptr);
ASSERT_EQ(lmp->atom->vfrac, nullptr);
ASSERT_EQ(lmp->atom->s0, nullptr);
ASSERT_EQ(lmp->atom->x0, nullptr);
ASSERT_EQ(lmp->atom->sp, nullptr);
ASSERT_EQ(lmp->atom->fm, nullptr);
ASSERT_EQ(lmp->atom->fm_long, nullptr);
ASSERT_EQ(lmp->atom->spin, nullptr);
ASSERT_EQ(lmp->atom->eradius, nullptr);
ASSERT_EQ(lmp->atom->ervel, nullptr);
ASSERT_EQ(lmp->atom->erforce, nullptr);
ASSERT_EQ(lmp->atom->ervelforce, nullptr);
ASSERT_EQ(lmp->atom->cs, nullptr);
ASSERT_EQ(lmp->atom->csforce, nullptr);
ASSERT_EQ(lmp->atom->vforce, nullptr);
ASSERT_EQ(lmp->atom->etag, nullptr);
ASSERT_EQ(lmp->atom->uCond, nullptr);
ASSERT_EQ(lmp->atom->uMech, nullptr);
ASSERT_EQ(lmp->atom->uChem, nullptr);
ASSERT_EQ(lmp->atom->uCG, nullptr);
ASSERT_EQ(lmp->atom->uCGnew, nullptr);
ASSERT_EQ(lmp->atom->duChem, nullptr);
ASSERT_EQ(lmp->atom->dpdTheta, nullptr);
ASSERT_EQ(lmp->atom->cc, nullptr);
ASSERT_EQ(lmp->atom->cc_flux, nullptr);
ASSERT_EQ(lmp->atom->edpd_temp, nullptr);
ASSERT_EQ(lmp->atom->edpd_flux, nullptr);
ASSERT_EQ(lmp->atom->edpd_cv, nullptr);
ASSERT_EQ(lmp->atom->length, nullptr);
ASSERT_EQ(lmp->atom->buckling, nullptr);
ASSERT_EQ(lmp->atom->bond_nt, nullptr);
ASSERT_EQ(lmp->atom->contact_radius, nullptr);
ASSERT_EQ(lmp->atom->smd_data_9, nullptr);
ASSERT_EQ(lmp->atom->smd_stress, nullptr);
ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr);
ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr);
ASSERT_EQ(lmp->atom->damage, nullptr);
ASSERT_EQ(lmp->atom->rho, nullptr);
ASSERT_EQ(lmp->atom->drho, nullptr);
ASSERT_EQ(lmp->atom->esph, nullptr);
ASSERT_EQ(lmp->atom->desph, nullptr);
ASSERT_EQ(lmp->atom->cv, nullptr);
ASSERT_EQ(lmp->atom->vest, nullptr);
ASSERT_EQ(lmp->atom->nmolecule, 0);
ASSERT_EQ(lmp->atom->molecules, nullptr);
ASSERT_EQ(lmp->atom->nivector, 0);
ASSERT_EQ(lmp->atom->ndvector, 0);
ASSERT_EQ(lmp->atom->iname, nullptr);
ASSERT_EQ(lmp->atom->dname, nullptr);
ASSERT_EQ(lmp->atom->mass, nullptr);
ASSERT_EQ(lmp->atom->mass_setflag, nullptr);
ASSERT_EQ(lmp->atom->nextra_grow, 0);
ASSERT_EQ(lmp->atom->nextra_restart, 0);
ASSERT_EQ(lmp->atom->nextra_border, 0);
ASSERT_EQ(lmp->atom->nextra_grow_max, 0);
ASSERT_EQ(lmp->atom->nextra_restart_max, 0);
ASSERT_EQ(lmp->atom->nextra_border_max, 0);
ASSERT_EQ(lmp->atom->nextra_store, 0);
ASSERT_EQ(lmp->atom->extra_grow, nullptr);
ASSERT_EQ(lmp->atom->extra_restart, nullptr);
ASSERT_EQ(lmp->atom->extra_border, nullptr);
ASSERT_EQ(lmp->atom->extra, nullptr);
ASSERT_EQ(lmp->atom->sametag, nullptr);
ASSERT_EQ(lmp->atom->map_style, 0);
ASSERT_EQ(lmp->atom->map_user, 0);
ASSERT_EQ(lmp->atom->map_tag_max, -1);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("create_box 2 box");
lmp->input->one("create_atoms 1 single -2.0 2.0 0.1");
lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1");
lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1");
lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1");
lmp->input->one("set atom 1 mass 4.0");
lmp->input->one("set atom 2 mass 4.0");
lmp->input->one("set atom 3 mass 2.4");
lmp->input->one("set atom 4 mass 2.4");
lmp->input->one("set atom 1 omega -0.5 0.1 0.1");
lmp->input->one("set atom 2 omega 0.5 -0.1 -0.1");
lmp->input->one("set atom 3 omega -1.0 0.0 0.0");
lmp->input->one("set atom 4 omega 0.0 1.0 0.0");
lmp->input->one("pair_coeff * *");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere"));
ASSERT_NE(lmp->atom->avec, nullptr);
ASSERT_EQ(lmp->atom->natoms, 4);
ASSERT_EQ(lmp->atom->nlocal, 4);
ASSERT_EQ(lmp->atom->nghost, 0);
ASSERT_NE(lmp->atom->nmax, -1);
ASSERT_EQ(lmp->atom->tag_enable, 1);
ASSERT_EQ(lmp->atom->molecular, 0);
ASSERT_EQ(lmp->atom->ntypes, 2);
ASSERT_EQ(lmp->atom->mass, nullptr);
ASSERT_EQ(lmp->atom->mass_setflag, nullptr);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("pair_coeff * *");
lmp->input->one("write_data test_atom_styles.data nocoeff");
lmp->input->one("clear");
lmp->input->one("atom_style sphere");
lmp->input->one("pair_style zero 4.0");
lmp->input->one("units real");
lmp->input->one("atom_modify map array");
lmp->input->one("read_data test_atom_styles.data");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere"));
ASSERT_NE(lmp->atom->avec, nullptr);
ASSERT_EQ(lmp->atom->natoms, 4);
ASSERT_EQ(lmp->atom->nlocal, 4);
ASSERT_EQ(lmp->atom->nghost, 0);
ASSERT_NE(lmp->atom->nmax, -1);
ASSERT_EQ(lmp->atom->tag_enable, 1);
ASSERT_EQ(lmp->atom->molecular, 0);
ASSERT_EQ(lmp->atom->ntypes, 2);
ASSERT_EQ(lmp->atom->radius_flag, 1);
ASSERT_EQ(lmp->atom->omega_flag, 1);
ASSERT_EQ(lmp->atom->rmass_flag, 1);
ASSERT_NE(lmp->atom->sametag, nullptr);
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
ASSERT_EQ(lmp->atom->map_style, 1);
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 4);
double **x = lmp->atom->x;
double **v = lmp->atom->v;
double *rmass = lmp->atom->rmass;
double **omega = lmp->atom->omega;
ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4.0);
ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4.0);
ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4);
ASSERT_DOUBLE_EQ(omega[GETIDX(1)][0], -0.5);
ASSERT_DOUBLE_EQ(omega[GETIDX(1)][1], 0.1);
ASSERT_DOUBLE_EQ(omega[GETIDX(1)][2], 0.1);
ASSERT_DOUBLE_EQ(omega[GETIDX(2)][0], 0.5);
ASSERT_DOUBLE_EQ(omega[GETIDX(2)][1], -0.1);
ASSERT_DOUBLE_EQ(omega[GETIDX(2)][2], -0.1);
ASSERT_DOUBLE_EQ(omega[GETIDX(3)][0], -1.0);
ASSERT_DOUBLE_EQ(omega[GETIDX(3)][1], 0.0);
ASSERT_DOUBLE_EQ(omega[GETIDX(3)][2], 0.0);
ASSERT_DOUBLE_EQ(omega[GETIDX(4)][0], 0.0);
ASSERT_DOUBLE_EQ(omega[GETIDX(4)][1], 1.0);
ASSERT_DOUBLE_EQ(omega[GETIDX(4)][2], 0.0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("pair_coeff * *");
lmp->input->one("group two id 2:4:2");
lmp->input->one("delete_atoms group two compress no");
lmp->input->one("write_restart test_atom_styles.restart");
lmp->input->one("clear");
EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
lmp->input->one("read_restart test_atom_styles.restart");
lmp->input->one("replicate 1 1 2");
lmp->input->one("reset_ids");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere"));
ASSERT_NE(lmp->atom->avec, nullptr);
ASSERT_EQ(lmp->atom->natoms, 4);
ASSERT_EQ(lmp->atom->nlocal, 4);
ASSERT_EQ(lmp->atom->nghost, 0);
ASSERT_NE(lmp->atom->nmax, -1);
ASSERT_EQ(lmp->atom->tag_enable, 1);
ASSERT_EQ(lmp->atom->molecular, 0);
ASSERT_EQ(lmp->atom->ntypes, 2);
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
ASSERT_EQ(lmp->atom->map_tag_max, 4);
rmass = lmp->atom->rmass;
omega = lmp->atom->omega;
ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4.0);
ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 2.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 4.0);
ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4);
ASSERT_DOUBLE_EQ(omega[GETIDX(1)][0], -0.5);
ASSERT_DOUBLE_EQ(omega[GETIDX(1)][1], 0.1);
ASSERT_DOUBLE_EQ(omega[GETIDX(1)][2], 0.1);
ASSERT_DOUBLE_EQ(omega[GETIDX(2)][0], -1.0);
ASSERT_DOUBLE_EQ(omega[GETIDX(2)][1], 0.0);
ASSERT_DOUBLE_EQ(omega[GETIDX(2)][2], 0.0);
ASSERT_DOUBLE_EQ(omega[GETIDX(3)][0], -0.5);
ASSERT_DOUBLE_EQ(omega[GETIDX(3)][1], 0.1);
ASSERT_DOUBLE_EQ(omega[GETIDX(3)][2], 0.1);
ASSERT_DOUBLE_EQ(omega[GETIDX(4)][0], -1.0);
ASSERT_DOUBLE_EQ(omega[GETIDX(4)][1], 0.0);
ASSERT_DOUBLE_EQ(omega[GETIDX(4)][2], 0.0);
}
} // namespace LAMMPS_NS
@ -748,6 +1169,16 @@ int main(int argc, char **argv)
{
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
// handle arguments passed via environment variable
if (const char *var = getenv("TEST_ARGS")) {
std::vector<std::string> env = split_words(var);
for (auto arg : env) {
if (arg == "-v") {
verbose = true;
}
}
}
if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
int rv = RUN_ALL_TESTS();

12
unittest/formats/test_eim_potential_file_reader.cpp
View File

@ -23,6 +23,7 @@
#include <mpi.h>
using namespace LAMMPS_NS;
using utils::split_words;
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
@ -208,6 +209,17 @@ int main(int argc, char **argv)
{
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
// handle arguments passed via environment variable
if (const char *var = getenv("TEST_ARGS")) {
std::vector<std::string> env = split_words(var);
for (auto arg : env) {
if (arg == "-v") {
verbose = true;
}
}
}
if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
int rv = RUN_ALL_TESTS();

11
unittest/formats/test_potential_file_reader.cpp
View File

@ -34,6 +34,7 @@
#include <mpi.h>
using namespace LAMMPS_NS;
using utils::split_words;
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
@ -198,6 +199,16 @@ int main(int argc, char **argv)
{
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
// handle arguments passed via environment variable
if (const char *var = getenv("TEST_ARGS")) {
std::vector<std::string> env = split_words(var);
for (auto arg : env) {
if (arg == "-v") {
verbose = true;
}
}
}
if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
int rv = RUN_ALL_TESTS();