diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index fed52f8745..5529176f4f 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -3625,193 +3625,24 @@ TEST_F(AtomStyleTest, template) lmp->input->one("atom_style template twomols"); lmp->input->one("newton on"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); - 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, Atom::TEMPLATE); - 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, 2); - ASSERT_EQ(lmp->atom->nangletypes, 2); - 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, 0); - 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, 1); - 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, 0); - ASSERT_EQ(lmp->atom->radius_flag, 0); - ASSERT_EQ(lmp->atom->omega_flag, 0); - ASSERT_EQ(lmp->atom->torque_flag, 0); - 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_EQ(lmp->atom->omega, nullptr); - ASSERT_EQ(lmp->atom->angmom, nullptr); - ASSERT_EQ(lmp->atom->torque, nullptr); - ASSERT_EQ(lmp->atom->radius, nullptr); - ASSERT_EQ(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_NE(lmp->atom->molecule, nullptr); - ASSERT_NE(lmp->atom->molindex, nullptr); - ASSERT_NE(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, 2); - ASSERT_NE(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, 3); - ASSERT_EQ(lmp->atom->map_user, 0); - ASSERT_EQ(lmp->atom->map_tag_max, -1); + AtomState expected; + expected.atom_style = "template"; + expected.molecular = Atom::TEMPLATE; + expected.nbondtypes = 2; + expected.nangletypes = 2; + expected.tag_enable = 1; + expected.has_type = true; + expected.has_mask = true; + expected.has_image = true; + expected.has_x = true; + expected.has_v = true; + expected.has_f = true; + expected.molecule_flag = 1; + expected.molindex_flag = 1; + expected.molatom_flag = 1; + expected.nmolecule = 2; + expected.map_style = 3; if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("create_box 4 box bond/types 2 angle/types 2 "); @@ -4188,201 +4019,36 @@ TEST_F(AtomStyleTest, template_charge) lmp->input->one("atom_style hybrid template twomols charge"); lmp->input->one("newton on"); if (!verbose) ::testing::internal::GetCapturedStdout(); + + AtomState expected; + expected.atom_style = "hybrid"; + expected.molecular = Atom::TEMPLATE; + expected.nbondtypes = 2; + expected.nangletypes = 2; + expected.tag_enable = 1; + expected.has_type = true; + expected.has_mask = true; + expected.has_image = true; + expected.has_x = true; + expected.has_v = true; + expected.has_f = true; + expected.molecule_flag = 1; + expected.molindex_flag = 1; + expected.molatom_flag = 1; + expected.q_flag = 1; + expected.nmolecule = 2; + expected.map_style = 3; + + ASSERT_ATOM_STATE_EQ(lmp->atom, expected); + auto hybrid = (AtomVecHybrid *)lmp->atom->avec; ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_EQ(hybrid->nstyles, 2); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("template")); ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("charge")); - ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_NE(hybrid->styles[0], nullptr); ASSERT_NE(hybrid->styles[1], 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, Atom::TEMPLATE); - 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, 2); - ASSERT_EQ(lmp->atom->nangletypes, 2); - 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, 0); - 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, 1); - ASSERT_EQ(lmp->atom->molindex_flag, 0); - ASSERT_EQ(lmp->atom->molatom_flag, 0); - ASSERT_EQ(lmp->atom->q_flag, 1); - ASSERT_EQ(lmp->atom->mu_flag, 0); - ASSERT_EQ(lmp->atom->rmass_flag, 0); - ASSERT_EQ(lmp->atom->radius_flag, 0); - ASSERT_EQ(lmp->atom->omega_flag, 0); - ASSERT_EQ(lmp->atom->torque_flag, 0); - 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_NE(lmp->atom->q, nullptr); - ASSERT_EQ(lmp->atom->mu, nullptr); - ASSERT_EQ(lmp->atom->omega, nullptr); - ASSERT_EQ(lmp->atom->angmom, nullptr); - ASSERT_EQ(lmp->atom->torque, nullptr); - ASSERT_EQ(lmp->atom->radius, nullptr); - ASSERT_EQ(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_NE(lmp->atom->molecule, nullptr); - ASSERT_NE(lmp->atom->molindex, nullptr); - ASSERT_NE(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, 2); - ASSERT_NE(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, 3); - 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 4 box bond/types 2 angle/types 2 "); lmp->input->one("create_atoms 0 single -2.0 2.0 0.1 mol twomols 65234");