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add initial implementation for atom style bond tester

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This commit is contained in:
Axel Kohlmeyer
2020-07-10 10:24:54 -04:00
parent 9be30dcf61
commit 8102045fdb
1 changed files with 368 additions and 0 deletions
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368
unittest/formats/test_atom_styles.cpp
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@ -2114,6 +2114,374 @@ TEST_F(AtomStyleTest, line)
ASSERT_DOUBLE_EQ(bonus[3].theta, MathConst::MY_PI / 6.0);
}
TEST_F(AtomStyleTest, bond)
{
if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("atom_style bond");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("bond"));
EXPECT_NE(lmp->atom->avec, nullptr);
EXPECT_EQ(lmp->atom->natoms, 0);
EXPECT_EQ(lmp->atom->nlocal, 0);
EXPECT_EQ(lmp->atom->nghost, 0);
EXPECT_EQ(lmp->atom->nmax, 1);
EXPECT_EQ(lmp->atom->tag_enable, 1);
EXPECT_EQ(lmp->atom->molecular, 1);
EXPECT_EQ(lmp->atom->nellipsoids, 0);
EXPECT_EQ(lmp->atom->nlines, 0);
EXPECT_EQ(lmp->atom->ntris, 0);
EXPECT_EQ(lmp->atom->nbodies, 0);
EXPECT_EQ(lmp->atom->nbonds, 0);
EXPECT_EQ(lmp->atom->nangles, 0);
EXPECT_EQ(lmp->atom->ndihedrals, 0);
EXPECT_EQ(lmp->atom->nimpropers, 0);
EXPECT_EQ(lmp->atom->ntypes, 0);
EXPECT_EQ(lmp->atom->nbondtypes, 0);
EXPECT_EQ(lmp->atom->nangletypes, 0);
EXPECT_EQ(lmp->atom->ndihedraltypes, 0);
EXPECT_EQ(lmp->atom->nimpropertypes, 0);
EXPECT_EQ(lmp->atom->bond_per_atom, 0);
EXPECT_EQ(lmp->atom->angle_per_atom, 0);
EXPECT_EQ(lmp->atom->dihedral_per_atom, 0);
EXPECT_EQ(lmp->atom->improper_per_atom, 0);
EXPECT_EQ(lmp->atom->extra_bond_per_atom, 0);
EXPECT_EQ(lmp->atom->extra_angle_per_atom, 0);
EXPECT_EQ(lmp->atom->extra_dihedral_per_atom, 0);
EXPECT_EQ(lmp->atom->extra_improper_per_atom, 0);
EXPECT_EQ(lmp->atom->sphere_flag, 0);
EXPECT_EQ(lmp->atom->ellipsoid_flag, 0);
EXPECT_EQ(lmp->atom->line_flag, 0);
EXPECT_EQ(lmp->atom->tri_flag, 0);
EXPECT_EQ(lmp->atom->body_flag, 0);
EXPECT_EQ(lmp->atom->peri_flag, 0);
EXPECT_EQ(lmp->atom->electron_flag, 0);
EXPECT_EQ(lmp->atom->wavepacket_flag, 0);
EXPECT_EQ(lmp->atom->sph_flag, 0);
EXPECT_EQ(lmp->atom->molecule_flag, 1);
EXPECT_EQ(lmp->atom->molindex_flag, 0);
EXPECT_EQ(lmp->atom->molatom_flag, 0);
EXPECT_EQ(lmp->atom->q_flag, 0);
EXPECT_EQ(lmp->atom->mu_flag, 0);
EXPECT_EQ(lmp->atom->rmass_flag, 0);
EXPECT_EQ(lmp->atom->radius_flag, 0);
EXPECT_EQ(lmp->atom->omega_flag, 0);
EXPECT_EQ(lmp->atom->torque_flag, 0);
EXPECT_EQ(lmp->atom->angmom_flag, 0);
EXPECT_EQ(lmp->atom->vfrac_flag, 0);
EXPECT_EQ(lmp->atom->spin_flag, 0);
EXPECT_EQ(lmp->atom->eradius_flag, 0);
EXPECT_EQ(lmp->atom->ervel_flag, 0);
EXPECT_EQ(lmp->atom->erforce_flag, 0);
EXPECT_EQ(lmp->atom->cs_flag, 0);
EXPECT_EQ(lmp->atom->csforce_flag, 0);
EXPECT_EQ(lmp->atom->vforce_flag, 0);
EXPECT_EQ(lmp->atom->ervelforce_flag, 0);
EXPECT_EQ(lmp->atom->etag_flag, 0);
EXPECT_EQ(lmp->atom->rho_flag, 0);
EXPECT_EQ(lmp->atom->esph_flag, 0);
EXPECT_EQ(lmp->atom->cv_flag, 0);
EXPECT_EQ(lmp->atom->vest_flag, 0);
EXPECT_EQ(lmp->atom->dpd_flag, 0);
EXPECT_EQ(lmp->atom->edpd_flag, 0);
EXPECT_EQ(lmp->atom->tdpd_flag, 0);
EXPECT_EQ(lmp->atom->mesont_flag, 0);
EXPECT_EQ(lmp->atom->sp_flag, 0);
EXPECT_EQ(lmp->atom->x0_flag, 0);
EXPECT_EQ(lmp->atom->smd_flag, 0);
EXPECT_EQ(lmp->atom->damage_flag, 0);
EXPECT_EQ(lmp->atom->contact_radius_flag, 0);
EXPECT_EQ(lmp->atom->smd_data_9_flag, 0);
EXPECT_EQ(lmp->atom->smd_stress_flag, 0);
EXPECT_EQ(lmp->atom->eff_plastic_strain_flag, 0);
EXPECT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0);
EXPECT_EQ(lmp->atom->pdscale, 1.0);
EXPECT_NE(lmp->atom->tag, nullptr);
EXPECT_NE(lmp->atom->type, nullptr);
EXPECT_NE(lmp->atom->mask, nullptr);
EXPECT_NE(lmp->atom->image, nullptr);
EXPECT_NE(lmp->atom->x, nullptr);
EXPECT_NE(lmp->atom->v, nullptr);
EXPECT_NE(lmp->atom->f, nullptr);
EXPECT_EQ(lmp->atom->q, nullptr);
EXPECT_EQ(lmp->atom->mu, nullptr);
EXPECT_EQ(lmp->atom->omega, nullptr);
EXPECT_EQ(lmp->atom->angmom, nullptr);
EXPECT_EQ(lmp->atom->torque, nullptr);
EXPECT_EQ(lmp->atom->radius, nullptr);
EXPECT_EQ(lmp->atom->rmass, nullptr);
EXPECT_EQ(lmp->atom->ellipsoid, nullptr);
EXPECT_EQ(lmp->atom->line, nullptr);
EXPECT_EQ(lmp->atom->tri, nullptr);
EXPECT_EQ(lmp->atom->body, nullptr);
EXPECT_NE(lmp->atom->molecule, nullptr);
EXPECT_EQ(lmp->atom->molindex, nullptr);
EXPECT_EQ(lmp->atom->molatom, nullptr);
EXPECT_NE(lmp->atom->num_bond, nullptr);
EXPECT_NE(lmp->atom->bond_type, nullptr);
EXPECT_NE(lmp->atom->bond_atom, nullptr);
EXPECT_EQ(lmp->atom->num_angle, nullptr);
EXPECT_EQ(lmp->atom->angle_type, nullptr);
EXPECT_EQ(lmp->atom->angle_atom1, nullptr);
EXPECT_EQ(lmp->atom->angle_atom2, nullptr);
EXPECT_EQ(lmp->atom->angle_atom3, nullptr);
EXPECT_EQ(lmp->atom->num_dihedral, nullptr);
EXPECT_EQ(lmp->atom->dihedral_type, nullptr);
EXPECT_EQ(lmp->atom->dihedral_atom1, nullptr);
EXPECT_EQ(lmp->atom->dihedral_atom2, nullptr);
EXPECT_EQ(lmp->atom->dihedral_atom3, nullptr);
EXPECT_EQ(lmp->atom->dihedral_atom4, nullptr);
EXPECT_EQ(lmp->atom->num_improper, nullptr);
EXPECT_EQ(lmp->atom->improper_type, nullptr);
EXPECT_EQ(lmp->atom->improper_atom1, nullptr);
EXPECT_EQ(lmp->atom->improper_atom2, nullptr);
EXPECT_EQ(lmp->atom->improper_atom3, nullptr);
EXPECT_EQ(lmp->atom->improper_atom4, nullptr);
EXPECT_EQ(lmp->atom->maxspecial, 1);
EXPECT_NE(lmp->atom->nspecial, nullptr);
EXPECT_NE(lmp->atom->special, nullptr);
EXPECT_EQ(lmp->atom->vfrac, nullptr);
EXPECT_EQ(lmp->atom->s0, nullptr);
EXPECT_EQ(lmp->atom->x0, nullptr);
EXPECT_EQ(lmp->atom->sp, nullptr);
EXPECT_EQ(lmp->atom->fm, nullptr);
EXPECT_EQ(lmp->atom->fm_long, nullptr);
EXPECT_EQ(lmp->atom->spin, nullptr);
EXPECT_EQ(lmp->atom->eradius, nullptr);
EXPECT_EQ(lmp->atom->ervel, nullptr);
EXPECT_EQ(lmp->atom->erforce, nullptr);
EXPECT_EQ(lmp->atom->ervelforce, nullptr);
EXPECT_EQ(lmp->atom->cs, nullptr);
EXPECT_EQ(lmp->atom->csforce, nullptr);
EXPECT_EQ(lmp->atom->vforce, nullptr);
EXPECT_EQ(lmp->atom->etag, nullptr);
EXPECT_EQ(lmp->atom->uCond, nullptr);
EXPECT_EQ(lmp->atom->uMech, nullptr);
EXPECT_EQ(lmp->atom->uChem, nullptr);
EXPECT_EQ(lmp->atom->uCG, nullptr);
EXPECT_EQ(lmp->atom->uCGnew, nullptr);
EXPECT_EQ(lmp->atom->duChem, nullptr);
EXPECT_EQ(lmp->atom->dpdTheta, nullptr);
EXPECT_EQ(lmp->atom->cc, nullptr);
EXPECT_EQ(lmp->atom->cc_flux, nullptr);
EXPECT_EQ(lmp->atom->edpd_temp, nullptr);
EXPECT_EQ(lmp->atom->edpd_flux, nullptr);
EXPECT_EQ(lmp->atom->edpd_cv, nullptr);
EXPECT_EQ(lmp->atom->length, nullptr);
EXPECT_EQ(lmp->atom->buckling, nullptr);
EXPECT_EQ(lmp->atom->bond_nt, nullptr);
EXPECT_EQ(lmp->atom->contact_radius, nullptr);
EXPECT_EQ(lmp->atom->smd_data_9, nullptr);
EXPECT_EQ(lmp->atom->smd_stress, nullptr);
EXPECT_EQ(lmp->atom->eff_plastic_strain, nullptr);
EXPECT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr);
EXPECT_EQ(lmp->atom->damage, nullptr);
EXPECT_EQ(lmp->atom->rho, nullptr);
EXPECT_EQ(lmp->atom->drho, nullptr);
EXPECT_EQ(lmp->atom->esph, nullptr);
EXPECT_EQ(lmp->atom->desph, nullptr);
EXPECT_EQ(lmp->atom->cv, nullptr);
EXPECT_EQ(lmp->atom->vest, nullptr);
EXPECT_EQ(lmp->atom->nmolecule, 0);
EXPECT_EQ(lmp->atom->molecules, nullptr);
EXPECT_EQ(lmp->atom->nivector, 0);
EXPECT_EQ(lmp->atom->ndvector, 0);
EXPECT_EQ(lmp->atom->iname, nullptr);
EXPECT_EQ(lmp->atom->dname, nullptr);
EXPECT_EQ(lmp->atom->mass, nullptr);
EXPECT_EQ(lmp->atom->mass_setflag, nullptr);
EXPECT_EQ(lmp->atom->nextra_grow, 0);
EXPECT_EQ(lmp->atom->nextra_restart, 0);
EXPECT_EQ(lmp->atom->nextra_border, 0);
EXPECT_EQ(lmp->atom->nextra_grow_max, 0);
EXPECT_EQ(lmp->atom->nextra_restart_max, 0);
EXPECT_EQ(lmp->atom->nextra_border_max, 0);
EXPECT_EQ(lmp->atom->nextra_store, 0);
EXPECT_EQ(lmp->atom->extra_grow, nullptr);
EXPECT_EQ(lmp->atom->extra_restart, nullptr);
EXPECT_EQ(lmp->atom->extra_border, nullptr);
EXPECT_EQ(lmp->atom->extra, nullptr);
EXPECT_EQ(lmp->atom->sametag, nullptr);
EXPECT_EQ(lmp->atom->map_style, 3);
EXPECT_EQ(lmp->atom->map_user, 0);
EXPECT_EQ(lmp->atom->map_tag_max, -1);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("create_box 3 box bond/types 2 "
"extra/bond/per/atom 2 extra/special/per/atom 4");
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("create_atoms 3 single 2.0 2.0 -2.1");
lmp->input->one("create_atoms 3 single 2.0 -2.0 2.1");
lmp->input->one("mass 1 4.0");
lmp->input->one("mass 2 2.4");
lmp->input->one("mass 3 4.4");
lmp->input->one("bond_style zero");
lmp->input->one("bond_coeff * 4.0");
lmp->input->one("pair_coeff * *");
lmp->input->one("create_bonds single/bond 1 1 5");
lmp->input->one("create_bonds single/bond 1 1 3");
lmp->input->one("create_bonds single/bond 2 3 5");
lmp->input->one("create_bonds single/bond 2 3 6");
lmp->input->one("create_bonds single/bond 2 5 6");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("bond"));
EXPECT_NE(lmp->atom->avec, nullptr);
EXPECT_EQ(lmp->atom->natoms, 6);
EXPECT_EQ(lmp->atom->nbonds, 5);
EXPECT_EQ(lmp->atom->nbondtypes, 2);
EXPECT_EQ(lmp->atom->nellipsoids, 0);
EXPECT_EQ(lmp->atom->nlocal, 6);
EXPECT_EQ(lmp->atom->nghost, 0);
EXPECT_NE(lmp->atom->nmax, -1);
EXPECT_EQ(lmp->atom->tag_enable, 1);
EXPECT_EQ(lmp->atom->molecular, 1);
EXPECT_EQ(lmp->atom->ntypes, 3);
EXPECT_EQ(lmp->atom->nextra_grow, 0);
EXPECT_EQ(lmp->atom->nextra_restart, 0);
EXPECT_EQ(lmp->atom->nextra_border, 0);
EXPECT_EQ(lmp->atom->nextra_grow_max, 0);
EXPECT_EQ(lmp->atom->nextra_restart_max, 0);
EXPECT_EQ(lmp->atom->nextra_border_max, 0);
EXPECT_EQ(lmp->atom->nextra_store, 0);
EXPECT_EQ(lmp->atom->extra_grow, nullptr);
EXPECT_EQ(lmp->atom->extra_restart, nullptr);
EXPECT_EQ(lmp->atom->extra_border, nullptr);
EXPECT_EQ(lmp->atom->extra, nullptr);
EXPECT_NE(lmp->atom->mass, nullptr);
EXPECT_NE(lmp->atom->mass_setflag, nullptr);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("write_data test_atom_styles.data nocoeff");
lmp->input->one("write_data hybrid.data nocoeff");
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("atom_style bond");
lmp->input->one("pair_style zero 4.0");
lmp->input->one("bond_style zero");
lmp->input->one("atom_modify map array");
lmp->input->one("read_data test_atom_styles.data");
lmp->input->one("pair_coeff * *");
lmp->input->one("bond_coeff * 4.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("bond"));
EXPECT_NE(lmp->atom->avec, nullptr);
EXPECT_EQ(lmp->atom->natoms, 6);
EXPECT_EQ(lmp->atom->nlocal, 6);
EXPECT_EQ(lmp->atom->nbonds, 5);
EXPECT_EQ(lmp->atom->nghost, 0);
EXPECT_NE(lmp->atom->nmax, -1);
EXPECT_EQ(lmp->atom->tag_enable, 1);
EXPECT_EQ(lmp->atom->molecular, 1);
EXPECT_EQ(lmp->atom->ntypes, 3);
EXPECT_NE(lmp->atom->sametag, nullptr);
EXPECT_EQ(lmp->atom->tag_consecutive(), 1);
EXPECT_EQ(lmp->atom->map_style, 1);
EXPECT_EQ(lmp->atom->map_user, 1);
EXPECT_EQ(lmp->atom->map_tag_max, 6);
auto x = lmp->atom->x;
auto v = lmp->atom->v;
auto type = lmp->atom->type;
EXPECT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
EXPECT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
EXPECT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
EXPECT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
EXPECT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1);
EXPECT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1);
EXPECT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0);
EXPECT_EQ(type[GETIDX(1)], 1);
EXPECT_EQ(type[GETIDX(2)], 1);
EXPECT_EQ(type[GETIDX(3)], 2);
EXPECT_EQ(type[GETIDX(4)], 2);
EXPECT_EQ(type[GETIDX(5)], 3);
EXPECT_EQ(type[GETIDX(6)], 3);
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");
lmp->input->one("read_restart test_atom_styles.restart");
lmp->input->one("replicate 1 1 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("bond"));
EXPECT_NE(lmp->atom->avec, nullptr);
EXPECT_EQ(lmp->atom->natoms, 8);
EXPECT_EQ(lmp->atom->nlocal, 8);
EXPECT_EQ(lmp->atom->nghost, 0);
EXPECT_NE(lmp->atom->nmax, -1);
EXPECT_EQ(lmp->atom->tag_enable, 1);
EXPECT_EQ(lmp->atom->molecular, 1);
EXPECT_EQ(lmp->atom->ntypes, 3);
EXPECT_EQ(lmp->atom->tag_consecutive(), 0);
EXPECT_EQ(lmp->atom->map_tag_max, 12);
type = lmp->atom->type;
EXPECT_EQ(type[GETIDX(1)], 1);
EXPECT_EQ(type[GETIDX(3)], 2);
EXPECT_EQ(type[GETIDX(5)], 3);
EXPECT_EQ(type[GETIDX(6)], 3);
EXPECT_EQ(type[GETIDX(7)], 1);
EXPECT_EQ(type[GETIDX(9)], 2);
EXPECT_EQ(type[GETIDX(11)], 3);
EXPECT_EQ(type[GETIDX(12)], 3);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_ids");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lmp->atom->tag_consecutive(), 1);
EXPECT_EQ(lmp->atom->map_tag_max, 8);
type = lmp->atom->type;
EXPECT_EQ(type[GETIDX(1)], 1);
EXPECT_EQ(type[GETIDX(2)], 3);
EXPECT_EQ(type[GETIDX(3)], 2);
EXPECT_EQ(type[GETIDX(4)], 3);
EXPECT_EQ(type[GETIDX(5)], 1);
EXPECT_EQ(type[GETIDX(6)], 3);
EXPECT_EQ(type[GETIDX(7)], 2);
EXPECT_EQ(type[GETIDX(8)], 3);
}
TEST_F(AtomStyleTest, full_ellipsoid)
{
if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP();