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Simplify template and template_charge test cases

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This commit is contained in:
Richard Berger
2020-11-13 13:11:16 -05:00
parent 00557e00a4
commit e6c844d719
1 changed files with 39 additions and 373 deletions
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412
unittest/formats/test_atom_styles.cpp
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@ -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");