From f2b9db0de42227abbfbc3a2588a145762ceeb520 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 29 Oct 2020 06:21:54 -0400 Subject: [PATCH] update atom style tester to test replicate for atom style template --- unittest/formats/test_atom_styles.cpp | 1544 ++++++++++++++----------- 1 file changed, 842 insertions(+), 702 deletions(-) diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 2dcefab6dd..0bc4833fea 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -3480,193 +3480,193 @@ TEST_F(AtomStyleTest, template) lmp->input->one("atom_style template twomols"); lmp->input->one("newton on"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); - 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, Atom::TEMPLATE); - 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, 2); - EXPECT_EQ(lmp->atom->nangletypes, 2); - 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); + 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); - 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); + 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); - 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_NE(lmp->atom->molindex, nullptr); - EXPECT_NE(lmp->atom->molatom, nullptr); - EXPECT_EQ(lmp->atom->num_bond, nullptr); - EXPECT_EQ(lmp->atom->bond_type, nullptr); - EXPECT_EQ(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_EQ(lmp->atom->nspecial, nullptr); - EXPECT_EQ(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, 2); - EXPECT_NE(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); + 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); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("create_box 4 box bond/types 2 angle/types 2 "); @@ -3687,34 +3687,34 @@ TEST_F(AtomStyleTest, template) lmp->input->one("angle_coeff * 109.0"); lmp->input->one("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); - EXPECT_NE(lmp->atom->avec, nullptr); - EXPECT_EQ(lmp->atom->natoms, 12); - EXPECT_EQ(lmp->atom->nbonds, 6); - EXPECT_EQ(lmp->atom->nbondtypes, 2); - EXPECT_EQ(lmp->atom->nangles, 3); - EXPECT_EQ(lmp->atom->nangletypes, 2); - EXPECT_EQ(lmp->atom->nellipsoids, 0); - EXPECT_EQ(lmp->atom->nlocal, 12); - EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_NE(lmp->atom->nmax, -1); - EXPECT_EQ(lmp->atom->tag_enable, 1); - EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->ntypes, 4); - 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); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_EQ(lmp->atom->natoms, 12); + ASSERT_EQ(lmp->atom->nbonds, 6); + ASSERT_EQ(lmp->atom->nbondtypes, 2); + ASSERT_EQ(lmp->atom->nangles, 3); + ASSERT_EQ(lmp->atom->nangletypes, 2); + ASSERT_EQ(lmp->atom->nellipsoids, 0); + ASSERT_EQ(lmp->atom->nlocal, 12); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->ntypes, 4); + 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); - EXPECT_NE(lmp->atom->mass, nullptr); - EXPECT_NE(lmp->atom->mass_setflag, nullptr); + ASSERT_NE(lmp->atom->mass, nullptr); + ASSERT_NE(lmp->atom->mass_setflag, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("write_data test_atom_styles.data"); @@ -3729,66 +3729,66 @@ TEST_F(AtomStyleTest, template) lmp->input->one("atom_modify map array"); lmp->input->one("read_data test_atom_styles.data"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); - EXPECT_NE(lmp->atom->avec, nullptr); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + ASSERT_NE(lmp->atom->avec, nullptr); - EXPECT_EQ(lmp->atom->natoms, 12); - EXPECT_EQ(lmp->atom->nlocal, 12); - EXPECT_EQ(lmp->atom->nbonds, 6); - EXPECT_EQ(lmp->atom->nangles, 3); - EXPECT_EQ(lmp->atom->nbondtypes, 2); - EXPECT_EQ(lmp->atom->nangletypes, 2); - EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_NE(lmp->atom->nmax, -1); - EXPECT_EQ(lmp->atom->tag_enable, 1); - EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->ntypes, 4); - EXPECT_NE(lmp->atom->sametag, nullptr); - EXPECT_EQ(lmp->atom->tag_consecutive(), 1); - EXPECT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); - EXPECT_EQ(lmp->atom->map_user, 1); - EXPECT_EQ(lmp->atom->map_tag_max, 12); + ASSERT_EQ(lmp->atom->natoms, 12); + ASSERT_EQ(lmp->atom->nlocal, 12); + ASSERT_EQ(lmp->atom->nbonds, 6); + ASSERT_EQ(lmp->atom->nangles, 3); + ASSERT_EQ(lmp->atom->nbondtypes, 2); + ASSERT_EQ(lmp->atom->nangletypes, 2); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->ntypes, 4); + ASSERT_NE(lmp->atom->sametag, nullptr); + ASSERT_EQ(lmp->atom->tag_consecutive(), 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); + ASSERT_EQ(lmp->atom->map_user, 1); + ASSERT_EQ(lmp->atom->map_tag_max, 12); auto molecule = lmp->atom->molecule; auto molindex = lmp->atom->molindex; auto molatom = lmp->atom->molatom; - EXPECT_EQ(molecule[GETIDX(1)], 1); - EXPECT_EQ(molecule[GETIDX(2)], 1); - EXPECT_EQ(molecule[GETIDX(3)], 1); - EXPECT_EQ(molecule[GETIDX(4)], 2); - EXPECT_EQ(molecule[GETIDX(5)], 2); - EXPECT_EQ(molecule[GETIDX(6)], 2); - EXPECT_EQ(molecule[GETIDX(7)], 3); - EXPECT_EQ(molecule[GETIDX(8)], 3); - EXPECT_EQ(molecule[GETIDX(9)], 3); - EXPECT_EQ(molecule[GETIDX(10)], 0); - EXPECT_EQ(molecule[GETIDX(11)], 0); - EXPECT_EQ(molecule[GETIDX(12)], 0); - EXPECT_EQ(molindex[GETIDX(1)], 0); - EXPECT_EQ(molindex[GETIDX(2)], 0); - EXPECT_EQ(molindex[GETIDX(3)], 0); - EXPECT_EQ(molindex[GETIDX(4)], 0); - EXPECT_EQ(molindex[GETIDX(5)], 0); - EXPECT_EQ(molindex[GETIDX(6)], 0); - EXPECT_EQ(molindex[GETIDX(7)], 0); - EXPECT_EQ(molindex[GETIDX(8)], 0); - EXPECT_EQ(molindex[GETIDX(9)], 0); - EXPECT_EQ(molindex[GETIDX(10)], -1); - EXPECT_EQ(molindex[GETIDX(11)], -1); - EXPECT_EQ(molindex[GETIDX(12)], -1); - EXPECT_EQ(molatom[GETIDX(1)], 0); - EXPECT_EQ(molatom[GETIDX(2)], 1); - EXPECT_EQ(molatom[GETIDX(3)], 2); - EXPECT_EQ(molatom[GETIDX(4)], 0); - EXPECT_EQ(molatom[GETIDX(5)], 1); - EXPECT_EQ(molatom[GETIDX(6)], 2); - EXPECT_EQ(molatom[GETIDX(7)], 0); - EXPECT_EQ(molatom[GETIDX(8)], 1); - EXPECT_EQ(molatom[GETIDX(9)], 2); - EXPECT_EQ(molatom[GETIDX(10)], -1); - EXPECT_EQ(molatom[GETIDX(11)], -1); - EXPECT_EQ(molatom[GETIDX(12)], -1); + ASSERT_EQ(molecule[GETIDX(1)], 1); + ASSERT_EQ(molecule[GETIDX(2)], 1); + ASSERT_EQ(molecule[GETIDX(3)], 1); + ASSERT_EQ(molecule[GETIDX(4)], 2); + ASSERT_EQ(molecule[GETIDX(5)], 2); + ASSERT_EQ(molecule[GETIDX(6)], 2); + ASSERT_EQ(molecule[GETIDX(7)], 3); + ASSERT_EQ(molecule[GETIDX(8)], 3); + ASSERT_EQ(molecule[GETIDX(9)], 3); + ASSERT_EQ(molecule[GETIDX(10)], 0); + ASSERT_EQ(molecule[GETIDX(11)], 0); + ASSERT_EQ(molecule[GETIDX(12)], 0); + ASSERT_EQ(molindex[GETIDX(1)], 0); + ASSERT_EQ(molindex[GETIDX(2)], 0); + ASSERT_EQ(molindex[GETIDX(3)], 0); + ASSERT_EQ(molindex[GETIDX(4)], 0); + ASSERT_EQ(molindex[GETIDX(5)], 0); + ASSERT_EQ(molindex[GETIDX(6)], 0); + ASSERT_EQ(molindex[GETIDX(7)], 0); + ASSERT_EQ(molindex[GETIDX(8)], 0); + ASSERT_EQ(molindex[GETIDX(9)], 0); + ASSERT_EQ(molindex[GETIDX(10)], -1); + ASSERT_EQ(molindex[GETIDX(11)], -1); + ASSERT_EQ(molindex[GETIDX(12)], -1); + ASSERT_EQ(molatom[GETIDX(1)], 0); + ASSERT_EQ(molatom[GETIDX(2)], 1); + ASSERT_EQ(molatom[GETIDX(3)], 2); + ASSERT_EQ(molatom[GETIDX(4)], 0); + ASSERT_EQ(molatom[GETIDX(5)], 1); + ASSERT_EQ(molatom[GETIDX(6)], 2); + ASSERT_EQ(molatom[GETIDX(7)], 0); + ASSERT_EQ(molatom[GETIDX(8)], 1); + ASSERT_EQ(molatom[GETIDX(9)], 2); + ASSERT_EQ(molatom[GETIDX(10)], -1); + ASSERT_EQ(molatom[GETIDX(11)], -1); + ASSERT_EQ(molatom[GETIDX(12)], -1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); @@ -3801,54 +3801,54 @@ TEST_F(AtomStyleTest, template) lmp->input->one("atom_modify map array"); lmp->input->one("read_data test_atom_styles.data"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); - EXPECT_NE(lmp->atom->avec, nullptr); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + ASSERT_NE(lmp->atom->avec, nullptr); - EXPECT_EQ(lmp->atom->natoms, 12); - EXPECT_EQ(lmp->atom->nlocal, 12); - EXPECT_EQ(lmp->atom->nbonds, 6); - EXPECT_EQ(lmp->atom->nangles, 3); - EXPECT_EQ(lmp->atom->nbondtypes, 2); - EXPECT_EQ(lmp->atom->nangletypes, 2); - EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_NE(lmp->atom->nmax, -1); - EXPECT_EQ(lmp->atom->tag_enable, 1); - EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->ntypes, 4); - EXPECT_NE(lmp->atom->sametag, nullptr); - EXPECT_EQ(lmp->atom->tag_consecutive(), 1); - EXPECT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); - EXPECT_EQ(lmp->atom->map_user, 1); - EXPECT_EQ(lmp->atom->map_tag_max, 12); + ASSERT_EQ(lmp->atom->natoms, 12); + ASSERT_EQ(lmp->atom->nlocal, 12); + ASSERT_EQ(lmp->atom->nbonds, 6); + ASSERT_EQ(lmp->atom->nangles, 3); + ASSERT_EQ(lmp->atom->nbondtypes, 2); + ASSERT_EQ(lmp->atom->nangletypes, 2); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->ntypes, 4); + ASSERT_NE(lmp->atom->sametag, nullptr); + ASSERT_EQ(lmp->atom->tag_consecutive(), 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); + ASSERT_EQ(lmp->atom->map_user, 1); + ASSERT_EQ(lmp->atom->map_tag_max, 12); molecule = lmp->atom->molecule; molindex = lmp->atom->molindex; molatom = lmp->atom->molatom; - EXPECT_EQ(molindex[GETIDX(1)], 0); - EXPECT_EQ(molindex[GETIDX(2)], 0); - EXPECT_EQ(molindex[GETIDX(3)], 0); - EXPECT_EQ(molindex[GETIDX(4)], 0); - EXPECT_EQ(molindex[GETIDX(5)], 0); - EXPECT_EQ(molindex[GETIDX(6)], 0); - EXPECT_EQ(molindex[GETIDX(7)], 0); - EXPECT_EQ(molindex[GETIDX(8)], 0); - EXPECT_EQ(molindex[GETIDX(9)], 0); - EXPECT_EQ(molindex[GETIDX(10)], -1); - EXPECT_EQ(molindex[GETIDX(11)], -1); - EXPECT_EQ(molindex[GETIDX(12)], -1); - EXPECT_EQ(molatom[GETIDX(1)], 0); - EXPECT_EQ(molatom[GETIDX(2)], 1); - EXPECT_EQ(molatom[GETIDX(3)], 2); - EXPECT_EQ(molatom[GETIDX(4)], 0); - EXPECT_EQ(molatom[GETIDX(5)], 1); - EXPECT_EQ(molatom[GETIDX(6)], 2); - EXPECT_EQ(molatom[GETIDX(7)], 0); - EXPECT_EQ(molatom[GETIDX(8)], 1); - EXPECT_EQ(molatom[GETIDX(9)], 2); - EXPECT_EQ(molatom[GETIDX(10)], -1); - EXPECT_EQ(molatom[GETIDX(11)], -1); - EXPECT_EQ(molatom[GETIDX(12)], -1); + ASSERT_EQ(molindex[GETIDX(1)], 0); + ASSERT_EQ(molindex[GETIDX(2)], 0); + ASSERT_EQ(molindex[GETIDX(3)], 0); + ASSERT_EQ(molindex[GETIDX(4)], 0); + ASSERT_EQ(molindex[GETIDX(5)], 0); + ASSERT_EQ(molindex[GETIDX(6)], 0); + ASSERT_EQ(molindex[GETIDX(7)], 0); + ASSERT_EQ(molindex[GETIDX(8)], 0); + ASSERT_EQ(molindex[GETIDX(9)], 0); + ASSERT_EQ(molindex[GETIDX(10)], -1); + ASSERT_EQ(molindex[GETIDX(11)], -1); + ASSERT_EQ(molindex[GETIDX(12)], -1); + ASSERT_EQ(molatom[GETIDX(1)], 0); + ASSERT_EQ(molatom[GETIDX(2)], 1); + ASSERT_EQ(molatom[GETIDX(3)], 2); + ASSERT_EQ(molatom[GETIDX(4)], 0); + ASSERT_EQ(molatom[GETIDX(5)], 1); + ASSERT_EQ(molatom[GETIDX(6)], 2); + ASSERT_EQ(molatom[GETIDX(7)], 0); + ASSERT_EQ(molatom[GETIDX(8)], 1); + ASSERT_EQ(molatom[GETIDX(9)], 2); + ASSERT_EQ(molatom[GETIDX(10)], -1); + ASSERT_EQ(molatom[GETIDX(11)], -1); + ASSERT_EQ(molatom[GETIDX(12)], -1); auto x = lmp->atom->x; auto v = lmp->atom->v; @@ -3899,18 +3899,18 @@ TEST_F(AtomStyleTest, template) EXPECT_NEAR(v[GETIDX(12)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(12)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(12)][2], 0.0, EPSILON); - EXPECT_EQ(type[GETIDX(1)], 1); - EXPECT_EQ(type[GETIDX(2)], 2); - EXPECT_EQ(type[GETIDX(3)], 2); - EXPECT_EQ(type[GETIDX(4)], 1); - EXPECT_EQ(type[GETIDX(5)], 2); - EXPECT_EQ(type[GETIDX(6)], 2); - EXPECT_EQ(type[GETIDX(7)], 1); - EXPECT_EQ(type[GETIDX(8)], 2); - EXPECT_EQ(type[GETIDX(9)], 2); - EXPECT_EQ(type[GETIDX(10)], 3); - EXPECT_EQ(type[GETIDX(11)], 3); - EXPECT_EQ(type[GETIDX(12)], 4); + ASSERT_EQ(type[GETIDX(1)], 1); + ASSERT_EQ(type[GETIDX(2)], 2); + ASSERT_EQ(type[GETIDX(3)], 2); + ASSERT_EQ(type[GETIDX(4)], 1); + ASSERT_EQ(type[GETIDX(5)], 2); + ASSERT_EQ(type[GETIDX(6)], 2); + ASSERT_EQ(type[GETIDX(7)], 1); + ASSERT_EQ(type[GETIDX(8)], 2); + ASSERT_EQ(type[GETIDX(9)], 2); + ASSERT_EQ(type[GETIDX(10)], 3); + ASSERT_EQ(type[GETIDX(11)], 3); + ASSERT_EQ(type[GETIDX(12)], 4); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("group two id 7:10"); @@ -3919,50 +3919,119 @@ TEST_F(AtomStyleTest, template) lmp->input->one("clear"); lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); lmp->input->one("read_restart test_atom_styles.restart"); - // FIXME. - // lmp->input->one("replicate 1 1 2 bbox"); + lmp->input->one("replicate 1 1 2 bbox"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); - 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->q_flag, 0); - EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->ntypes, 4); - EXPECT_EQ(lmp->atom->tag_consecutive(), 0); - EXPECT_EQ(lmp->atom->map_tag_max, 12); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_EQ(lmp->atom->natoms, 16); + ASSERT_EQ(lmp->atom->nbonds, 8); + ASSERT_EQ(lmp->atom->nangles, 4); + ASSERT_EQ(lmp->atom->nlocal, 16); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->q_flag, 0); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->ntypes, 4); + ASSERT_EQ(lmp->atom->tag_consecutive(), 0); + ASSERT_EQ(lmp->atom->map_tag_max, 24); type = lmp->atom->type; molecule = lmp->atom->molecule; molindex = lmp->atom->molindex; molatom = lmp->atom->molatom; - EXPECT_EQ(type[GETIDX(1)], 1); - EXPECT_EQ(type[GETIDX(2)], 2); - EXPECT_EQ(type[GETIDX(3)], 2); - EXPECT_EQ(type[GETIDX(4)], 1); - EXPECT_EQ(type[GETIDX(5)], 2); - EXPECT_EQ(type[GETIDX(6)], 2); - EXPECT_EQ(type[GETIDX(11)], 3); - EXPECT_EQ(type[GETIDX(12)], 4); + ASSERT_EQ(type[GETIDX(1)], 1); + ASSERT_EQ(type[GETIDX(2)], 2); + ASSERT_EQ(type[GETIDX(3)], 2); + ASSERT_EQ(type[GETIDX(4)], 1); + ASSERT_EQ(type[GETIDX(5)], 2); + ASSERT_EQ(type[GETIDX(6)], 2); + ASSERT_EQ(type[GETIDX(11)], 3); + ASSERT_EQ(type[GETIDX(12)], 4); + ASSERT_EQ(type[GETIDX(13)], 1); + ASSERT_EQ(type[GETIDX(14)], 2); + ASSERT_EQ(type[GETIDX(15)], 2); + ASSERT_EQ(type[GETIDX(16)], 1); + ASSERT_EQ(type[GETIDX(17)], 2); + ASSERT_EQ(type[GETIDX(18)], 2); + ASSERT_EQ(type[GETIDX(23)], 3); + ASSERT_EQ(type[GETIDX(24)], 4); + + ASSERT_EQ(molindex[GETIDX(1)], 0); + ASSERT_EQ(molindex[GETIDX(2)], 0); + ASSERT_EQ(molindex[GETIDX(3)], 0); + ASSERT_EQ(molindex[GETIDX(4)], 0); + ASSERT_EQ(molindex[GETIDX(5)], 0); + ASSERT_EQ(molindex[GETIDX(6)], 0); + ASSERT_EQ(molindex[GETIDX(11)], -1); + ASSERT_EQ(molindex[GETIDX(12)], -1); + ASSERT_EQ(molindex[GETIDX(13)], 0); + ASSERT_EQ(molindex[GETIDX(14)], 0); + ASSERT_EQ(molindex[GETIDX(15)], 0); + ASSERT_EQ(molindex[GETIDX(16)], 0); + ASSERT_EQ(molindex[GETIDX(17)], 0); + ASSERT_EQ(molindex[GETIDX(18)], 0); + ASSERT_EQ(molindex[GETIDX(23)], -1); + ASSERT_EQ(molindex[GETIDX(24)], -1); + ASSERT_EQ(molatom[GETIDX(1)], 0); + ASSERT_EQ(molatom[GETIDX(2)], 1); + ASSERT_EQ(molatom[GETIDX(3)], 2); + ASSERT_EQ(molatom[GETIDX(4)], 0); + ASSERT_EQ(molatom[GETIDX(5)], 1); + ASSERT_EQ(molatom[GETIDX(6)], 2); + ASSERT_EQ(molatom[GETIDX(11)], -1); + ASSERT_EQ(molatom[GETIDX(12)], -1); + ASSERT_EQ(molatom[GETIDX(13)], 0); + ASSERT_EQ(molatom[GETIDX(14)], 1); + ASSERT_EQ(molatom[GETIDX(15)], 2); + ASSERT_EQ(molatom[GETIDX(16)], 0); + ASSERT_EQ(molatom[GETIDX(17)], 1); + ASSERT_EQ(molatom[GETIDX(18)], 2); + ASSERT_EQ(molatom[GETIDX(23)], -1); + ASSERT_EQ(molatom[GETIDX(24)], -1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_EQ(lmp->atom->tag_consecutive(), 1); - EXPECT_EQ(lmp->atom->map_tag_max, 8); + ASSERT_EQ(lmp->atom->tag_consecutive(), 1); + ASSERT_EQ(lmp->atom->map_tag_max, 16); - type = lmp->atom->type; - EXPECT_EQ(type[GETIDX(1)], 1); - EXPECT_EQ(type[GETIDX(2)], 2); - EXPECT_EQ(type[GETIDX(3)], 2); - EXPECT_EQ(type[GETIDX(4)], 1); - EXPECT_EQ(type[GETIDX(5)], 2); - EXPECT_EQ(type[GETIDX(6)], 2); - EXPECT_EQ(type[GETIDX(7)], 4); - EXPECT_EQ(type[GETIDX(8)], 3); + type = lmp->atom->type; + molecule = lmp->atom->molecule; + molindex = lmp->atom->molindex; + molatom = lmp->atom->molatom; + ASSERT_EQ(type[GETIDX(1)], 1); + ASSERT_EQ(type[GETIDX(2)], 2); + ASSERT_EQ(type[GETIDX(3)], 2); + ASSERT_EQ(type[GETIDX(4)], 1); + ASSERT_EQ(type[GETIDX(5)], 2); + ASSERT_EQ(type[GETIDX(6)], 2); + ASSERT_EQ(type[GETIDX(7)], 4); + ASSERT_EQ(type[GETIDX(8)], 3); + ASSERT_EQ(type[GETIDX(9)], 1); + ASSERT_EQ(type[GETIDX(10)], 2); + ASSERT_EQ(type[GETIDX(11)], 2); + ASSERT_EQ(type[GETIDX(12)], 1); + ASSERT_EQ(type[GETIDX(13)], 2); + ASSERT_EQ(type[GETIDX(14)], 2); + ASSERT_EQ(type[GETIDX(15)], 4); + ASSERT_EQ(type[GETIDX(16)], 3); + ASSERT_EQ(molatom[GETIDX(1)], 0); + ASSERT_EQ(molatom[GETIDX(2)], 1); + ASSERT_EQ(molatom[GETIDX(3)], 2); + ASSERT_EQ(molatom[GETIDX(4)], 0); + ASSERT_EQ(molatom[GETIDX(5)], 1); + ASSERT_EQ(molatom[GETIDX(6)], 2); + ASSERT_EQ(molatom[GETIDX(7)], -1); + ASSERT_EQ(molatom[GETIDX(8)], -1); + ASSERT_EQ(molatom[GETIDX(9)], 0); + ASSERT_EQ(molatom[GETIDX(10)], 1); + ASSERT_EQ(molatom[GETIDX(11)], 2); + ASSERT_EQ(molatom[GETIDX(12)], 0); + ASSERT_EQ(molatom[GETIDX(13)], 1); + ASSERT_EQ(molatom[GETIDX(14)], 2); + ASSERT_EQ(molatom[GETIDX(15)], -1); + ASSERT_EQ(molatom[GETIDX(16)], -1); } TEST_F(AtomStyleTest, template_charge) @@ -3983,191 +4052,191 @@ TEST_F(AtomStyleTest, template_charge) ASSERT_NE(hybrid->styles[0], nullptr); ASSERT_NE(hybrid->styles[1], 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, Atom::TEMPLATE); - 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, 2); - EXPECT_EQ(lmp->atom->nangletypes, 2); - 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); + 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); - 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, 1); - 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); + 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); - 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_NE(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_NE(lmp->atom->molindex, nullptr); - EXPECT_NE(lmp->atom->molatom, nullptr); - EXPECT_EQ(lmp->atom->num_bond, nullptr); - EXPECT_EQ(lmp->atom->bond_type, nullptr); - EXPECT_EQ(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_EQ(lmp->atom->nspecial, nullptr); - EXPECT_EQ(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, 2); - EXPECT_NE(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); + 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 "); @@ -4200,33 +4269,33 @@ TEST_F(AtomStyleTest, template_charge) ASSERT_NE(hybrid->styles[0], nullptr); ASSERT_NE(hybrid->styles[1], nullptr); - EXPECT_EQ(lmp->atom->natoms, 12); - EXPECT_EQ(lmp->atom->nbonds, 6); - EXPECT_EQ(lmp->atom->nbondtypes, 2); - EXPECT_EQ(lmp->atom->nangles, 3); - EXPECT_EQ(lmp->atom->nangletypes, 2); - EXPECT_EQ(lmp->atom->nellipsoids, 0); - EXPECT_EQ(lmp->atom->nlocal, 12); - EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_NE(lmp->atom->nmax, -1); - EXPECT_EQ(lmp->atom->tag_enable, 1); - EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->q_flag, 1); - EXPECT_EQ(lmp->atom->ntypes, 4); - 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); + ASSERT_EQ(lmp->atom->natoms, 12); + ASSERT_EQ(lmp->atom->nbonds, 6); + ASSERT_EQ(lmp->atom->nbondtypes, 2); + ASSERT_EQ(lmp->atom->nangles, 3); + ASSERT_EQ(lmp->atom->nangletypes, 2); + ASSERT_EQ(lmp->atom->nellipsoids, 0); + ASSERT_EQ(lmp->atom->nlocal, 12); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->q_flag, 1); + ASSERT_EQ(lmp->atom->ntypes, 4); + 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); - EXPECT_NE(lmp->atom->mass, nullptr); - EXPECT_NE(lmp->atom->mass_setflag, nullptr); + ASSERT_NE(lmp->atom->mass, nullptr); + ASSERT_NE(lmp->atom->mass_setflag, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("write_data test_atom_styles.data"); @@ -4241,66 +4310,66 @@ TEST_F(AtomStyleTest, template_charge) lmp->input->one("atom_modify map array"); lmp->input->one("read_data test_atom_styles.data"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); - EXPECT_NE(lmp->atom->avec, nullptr); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); + ASSERT_NE(lmp->atom->avec, nullptr); - EXPECT_EQ(lmp->atom->natoms, 12); - EXPECT_EQ(lmp->atom->nlocal, 12); - EXPECT_EQ(lmp->atom->nbonds, 6); - EXPECT_EQ(lmp->atom->nangles, 3); - EXPECT_EQ(lmp->atom->nbondtypes, 2); - EXPECT_EQ(lmp->atom->nangletypes, 2); - EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_NE(lmp->atom->nmax, -1); - EXPECT_EQ(lmp->atom->tag_enable, 1); - EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->ntypes, 4); - EXPECT_NE(lmp->atom->sametag, nullptr); - EXPECT_EQ(lmp->atom->tag_consecutive(), 1); - EXPECT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); - EXPECT_EQ(lmp->atom->map_user, 1); - EXPECT_EQ(lmp->atom->map_tag_max, 12); + ASSERT_EQ(lmp->atom->natoms, 12); + ASSERT_EQ(lmp->atom->nlocal, 12); + ASSERT_EQ(lmp->atom->nbonds, 6); + ASSERT_EQ(lmp->atom->nangles, 3); + ASSERT_EQ(lmp->atom->nbondtypes, 2); + ASSERT_EQ(lmp->atom->nangletypes, 2); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->ntypes, 4); + ASSERT_NE(lmp->atom->sametag, nullptr); + ASSERT_EQ(lmp->atom->tag_consecutive(), 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); + ASSERT_EQ(lmp->atom->map_user, 1); + ASSERT_EQ(lmp->atom->map_tag_max, 12); auto molecule = lmp->atom->molecule; auto molindex = lmp->atom->molindex; auto molatom = lmp->atom->molatom; - EXPECT_EQ(molecule[GETIDX(1)], 1); - EXPECT_EQ(molecule[GETIDX(2)], 1); - EXPECT_EQ(molecule[GETIDX(3)], 1); - EXPECT_EQ(molecule[GETIDX(4)], 2); - EXPECT_EQ(molecule[GETIDX(5)], 2); - EXPECT_EQ(molecule[GETIDX(6)], 2); - EXPECT_EQ(molecule[GETIDX(7)], 3); - EXPECT_EQ(molecule[GETIDX(8)], 3); - EXPECT_EQ(molecule[GETIDX(9)], 3); - EXPECT_EQ(molecule[GETIDX(10)], 0); - EXPECT_EQ(molecule[GETIDX(11)], 0); - EXPECT_EQ(molecule[GETIDX(12)], 0); - EXPECT_EQ(molindex[GETIDX(1)], 0); - EXPECT_EQ(molindex[GETIDX(2)], 0); - EXPECT_EQ(molindex[GETIDX(3)], 0); - EXPECT_EQ(molindex[GETIDX(4)], 0); - EXPECT_EQ(molindex[GETIDX(5)], 0); - EXPECT_EQ(molindex[GETIDX(6)], 0); - EXPECT_EQ(molindex[GETIDX(7)], 0); - EXPECT_EQ(molindex[GETIDX(8)], 0); - EXPECT_EQ(molindex[GETIDX(9)], 0); - EXPECT_EQ(molindex[GETIDX(10)], -1); - EXPECT_EQ(molindex[GETIDX(11)], -1); - EXPECT_EQ(molindex[GETIDX(12)], -1); - EXPECT_EQ(molatom[GETIDX(1)], 0); - EXPECT_EQ(molatom[GETIDX(2)], 1); - EXPECT_EQ(molatom[GETIDX(3)], 2); - EXPECT_EQ(molatom[GETIDX(4)], 0); - EXPECT_EQ(molatom[GETIDX(5)], 1); - EXPECT_EQ(molatom[GETIDX(6)], 2); - EXPECT_EQ(molatom[GETIDX(7)], 0); - EXPECT_EQ(molatom[GETIDX(8)], 1); - EXPECT_EQ(molatom[GETIDX(9)], 2); - EXPECT_EQ(molatom[GETIDX(10)], -1); - EXPECT_EQ(molatom[GETIDX(11)], -1); - EXPECT_EQ(molatom[GETIDX(12)], -1); + ASSERT_EQ(molecule[GETIDX(1)], 1); + ASSERT_EQ(molecule[GETIDX(2)], 1); + ASSERT_EQ(molecule[GETIDX(3)], 1); + ASSERT_EQ(molecule[GETIDX(4)], 2); + ASSERT_EQ(molecule[GETIDX(5)], 2); + ASSERT_EQ(molecule[GETIDX(6)], 2); + ASSERT_EQ(molecule[GETIDX(7)], 3); + ASSERT_EQ(molecule[GETIDX(8)], 3); + ASSERT_EQ(molecule[GETIDX(9)], 3); + ASSERT_EQ(molecule[GETIDX(10)], 0); + ASSERT_EQ(molecule[GETIDX(11)], 0); + ASSERT_EQ(molecule[GETIDX(12)], 0); + ASSERT_EQ(molindex[GETIDX(1)], 0); + ASSERT_EQ(molindex[GETIDX(2)], 0); + ASSERT_EQ(molindex[GETIDX(3)], 0); + ASSERT_EQ(molindex[GETIDX(4)], 0); + ASSERT_EQ(molindex[GETIDX(5)], 0); + ASSERT_EQ(molindex[GETIDX(6)], 0); + ASSERT_EQ(molindex[GETIDX(7)], 0); + ASSERT_EQ(molindex[GETIDX(8)], 0); + ASSERT_EQ(molindex[GETIDX(9)], 0); + ASSERT_EQ(molindex[GETIDX(10)], -1); + ASSERT_EQ(molindex[GETIDX(11)], -1); + ASSERT_EQ(molindex[GETIDX(12)], -1); + ASSERT_EQ(molatom[GETIDX(1)], 0); + ASSERT_EQ(molatom[GETIDX(2)], 1); + ASSERT_EQ(molatom[GETIDX(3)], 2); + ASSERT_EQ(molatom[GETIDX(4)], 0); + ASSERT_EQ(molatom[GETIDX(5)], 1); + ASSERT_EQ(molatom[GETIDX(6)], 2); + ASSERT_EQ(molatom[GETIDX(7)], 0); + ASSERT_EQ(molatom[GETIDX(8)], 1); + ASSERT_EQ(molatom[GETIDX(9)], 2); + ASSERT_EQ(molatom[GETIDX(10)], -1); + ASSERT_EQ(molatom[GETIDX(11)], -1); + ASSERT_EQ(molatom[GETIDX(12)], -1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); @@ -4313,54 +4382,54 @@ TEST_F(AtomStyleTest, template_charge) lmp->input->one("atom_modify map array"); lmp->input->one("read_data test_atom_styles.data"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); - EXPECT_NE(lmp->atom->avec, nullptr); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); + ASSERT_NE(lmp->atom->avec, nullptr); - EXPECT_EQ(lmp->atom->natoms, 12); - EXPECT_EQ(lmp->atom->nlocal, 12); - EXPECT_EQ(lmp->atom->nbonds, 6); - EXPECT_EQ(lmp->atom->nangles, 3); - EXPECT_EQ(lmp->atom->nbondtypes, 2); - EXPECT_EQ(lmp->atom->nangletypes, 2); - EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_NE(lmp->atom->nmax, -1); - EXPECT_EQ(lmp->atom->tag_enable, 1); - EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->ntypes, 4); - EXPECT_NE(lmp->atom->sametag, nullptr); - EXPECT_EQ(lmp->atom->tag_consecutive(), 1); - EXPECT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); - EXPECT_EQ(lmp->atom->map_user, 1); - EXPECT_EQ(lmp->atom->map_tag_max, 12); + ASSERT_EQ(lmp->atom->natoms, 12); + ASSERT_EQ(lmp->atom->nlocal, 12); + ASSERT_EQ(lmp->atom->nbonds, 6); + ASSERT_EQ(lmp->atom->nangles, 3); + ASSERT_EQ(lmp->atom->nbondtypes, 2); + ASSERT_EQ(lmp->atom->nangletypes, 2); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->ntypes, 4); + ASSERT_NE(lmp->atom->sametag, nullptr); + ASSERT_EQ(lmp->atom->tag_consecutive(), 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); + ASSERT_EQ(lmp->atom->map_user, 1); + ASSERT_EQ(lmp->atom->map_tag_max, 12); molecule = lmp->atom->molecule; molindex = lmp->atom->molindex; molatom = lmp->atom->molatom; - EXPECT_EQ(molindex[GETIDX(1)], 0); - EXPECT_EQ(molindex[GETIDX(2)], 0); - EXPECT_EQ(molindex[GETIDX(3)], 0); - EXPECT_EQ(molindex[GETIDX(4)], 0); - EXPECT_EQ(molindex[GETIDX(5)], 0); - EXPECT_EQ(molindex[GETIDX(6)], 0); - EXPECT_EQ(molindex[GETIDX(7)], 0); - EXPECT_EQ(molindex[GETIDX(8)], 0); - EXPECT_EQ(molindex[GETIDX(9)], 0); - EXPECT_EQ(molindex[GETIDX(10)], -1); - EXPECT_EQ(molindex[GETIDX(11)], -1); - EXPECT_EQ(molindex[GETIDX(12)], -1); - EXPECT_EQ(molatom[GETIDX(1)], 0); - EXPECT_EQ(molatom[GETIDX(2)], 1); - EXPECT_EQ(molatom[GETIDX(3)], 2); - EXPECT_EQ(molatom[GETIDX(4)], 0); - EXPECT_EQ(molatom[GETIDX(5)], 1); - EXPECT_EQ(molatom[GETIDX(6)], 2); - EXPECT_EQ(molatom[GETIDX(7)], 0); - EXPECT_EQ(molatom[GETIDX(8)], 1); - EXPECT_EQ(molatom[GETIDX(9)], 2); - EXPECT_EQ(molatom[GETIDX(10)], -1); - EXPECT_EQ(molatom[GETIDX(11)], -1); - EXPECT_EQ(molatom[GETIDX(12)], -1); + ASSERT_EQ(molindex[GETIDX(1)], 0); + ASSERT_EQ(molindex[GETIDX(2)], 0); + ASSERT_EQ(molindex[GETIDX(3)], 0); + ASSERT_EQ(molindex[GETIDX(4)], 0); + ASSERT_EQ(molindex[GETIDX(5)], 0); + ASSERT_EQ(molindex[GETIDX(6)], 0); + ASSERT_EQ(molindex[GETIDX(7)], 0); + ASSERT_EQ(molindex[GETIDX(8)], 0); + ASSERT_EQ(molindex[GETIDX(9)], 0); + ASSERT_EQ(molindex[GETIDX(10)], -1); + ASSERT_EQ(molindex[GETIDX(11)], -1); + ASSERT_EQ(molindex[GETIDX(12)], -1); + ASSERT_EQ(molatom[GETIDX(1)], 0); + ASSERT_EQ(molatom[GETIDX(2)], 1); + ASSERT_EQ(molatom[GETIDX(3)], 2); + ASSERT_EQ(molatom[GETIDX(4)], 0); + ASSERT_EQ(molatom[GETIDX(5)], 1); + ASSERT_EQ(molatom[GETIDX(6)], 2); + ASSERT_EQ(molatom[GETIDX(7)], 0); + ASSERT_EQ(molatom[GETIDX(8)], 1); + ASSERT_EQ(molatom[GETIDX(9)], 2); + ASSERT_EQ(molatom[GETIDX(10)], -1); + ASSERT_EQ(molatom[GETIDX(11)], -1); + ASSERT_EQ(molatom[GETIDX(12)], -1); auto x = lmp->atom->x; auto v = lmp->atom->v; @@ -4424,18 +4493,18 @@ TEST_F(AtomStyleTest, template_charge) EXPECT_NEAR(q[GETIDX(10)], 0.7, EPSILON); EXPECT_NEAR(q[GETIDX(11)], -0.35, EPSILON); EXPECT_NEAR(q[GETIDX(12)], -0.35, EPSILON); - EXPECT_EQ(type[GETIDX(1)], 1); - EXPECT_EQ(type[GETIDX(2)], 2); - EXPECT_EQ(type[GETIDX(3)], 2); - EXPECT_EQ(type[GETIDX(4)], 1); - EXPECT_EQ(type[GETIDX(5)], 2); - EXPECT_EQ(type[GETIDX(6)], 2); - EXPECT_EQ(type[GETIDX(7)], 1); - EXPECT_EQ(type[GETIDX(8)], 2); - EXPECT_EQ(type[GETIDX(9)], 2); - EXPECT_EQ(type[GETIDX(10)], 3); - EXPECT_EQ(type[GETIDX(11)], 3); - EXPECT_EQ(type[GETIDX(12)], 4); + ASSERT_EQ(type[GETIDX(1)], 1); + ASSERT_EQ(type[GETIDX(2)], 2); + ASSERT_EQ(type[GETIDX(3)], 2); + ASSERT_EQ(type[GETIDX(4)], 1); + ASSERT_EQ(type[GETIDX(5)], 2); + ASSERT_EQ(type[GETIDX(6)], 2); + ASSERT_EQ(type[GETIDX(7)], 1); + ASSERT_EQ(type[GETIDX(8)], 2); + ASSERT_EQ(type[GETIDX(9)], 2); + ASSERT_EQ(type[GETIDX(10)], 3); + ASSERT_EQ(type[GETIDX(11)], 3); + ASSERT_EQ(type[GETIDX(12)], 4); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("group two id 7:10"); @@ -4444,49 +4513,120 @@ TEST_F(AtomStyleTest, template_charge) lmp->input->one("clear"); lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); lmp->input->one("read_restart test_atom_styles.restart"); - // FIXME. - // lmp->input->one("replicate 1 1 2 bbox"); + lmp->input->one("replicate 1 1 2 bbox"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); - 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, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->ntypes, 4); - EXPECT_EQ(lmp->atom->tag_consecutive(), 0); - EXPECT_EQ(lmp->atom->map_tag_max, 12); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_EQ(lmp->atom->natoms, 16); + + ASSERT_EQ(lmp->atom->nlocal, 16); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->ntypes, 4); + ASSERT_EQ(lmp->atom->nbonds, 8); + ASSERT_EQ(lmp->atom->nangles, 4); + ASSERT_EQ(lmp->atom->tag_consecutive(), 0); + ASSERT_EQ(lmp->atom->map_tag_max, 24); type = lmp->atom->type; molecule = lmp->atom->molecule; molindex = lmp->atom->molindex; molatom = lmp->atom->molatom; - EXPECT_EQ(type[GETIDX(1)], 1); - EXPECT_EQ(type[GETIDX(2)], 2); - EXPECT_EQ(type[GETIDX(3)], 2); - EXPECT_EQ(type[GETIDX(4)], 1); - EXPECT_EQ(type[GETIDX(5)], 2); - EXPECT_EQ(type[GETIDX(6)], 2); - EXPECT_EQ(type[GETIDX(11)], 3); - EXPECT_EQ(type[GETIDX(12)], 4); + ASSERT_EQ(type[GETIDX(1)], 1); + ASSERT_EQ(type[GETIDX(2)], 2); + ASSERT_EQ(type[GETIDX(3)], 2); + ASSERT_EQ(type[GETIDX(4)], 1); + ASSERT_EQ(type[GETIDX(5)], 2); + ASSERT_EQ(type[GETIDX(6)], 2); + ASSERT_EQ(type[GETIDX(11)], 3); + ASSERT_EQ(type[GETIDX(12)], 4); + ASSERT_EQ(type[GETIDX(13)], 1); + ASSERT_EQ(type[GETIDX(14)], 2); + ASSERT_EQ(type[GETIDX(15)], 2); + ASSERT_EQ(type[GETIDX(16)], 1); + ASSERT_EQ(type[GETIDX(17)], 2); + ASSERT_EQ(type[GETIDX(18)], 2); + ASSERT_EQ(type[GETIDX(23)], 3); + ASSERT_EQ(type[GETIDX(24)], 4); + + ASSERT_EQ(molindex[GETIDX(1)], 0); + ASSERT_EQ(molindex[GETIDX(2)], 0); + ASSERT_EQ(molindex[GETIDX(3)], 0); + ASSERT_EQ(molindex[GETIDX(4)], 0); + ASSERT_EQ(molindex[GETIDX(5)], 0); + ASSERT_EQ(molindex[GETIDX(6)], 0); + ASSERT_EQ(molindex[GETIDX(11)], -1); + ASSERT_EQ(molindex[GETIDX(12)], -1); + ASSERT_EQ(molindex[GETIDX(13)], 0); + ASSERT_EQ(molindex[GETIDX(14)], 0); + ASSERT_EQ(molindex[GETIDX(15)], 0); + ASSERT_EQ(molindex[GETIDX(16)], 0); + ASSERT_EQ(molindex[GETIDX(17)], 0); + ASSERT_EQ(molindex[GETIDX(18)], 0); + ASSERT_EQ(molindex[GETIDX(23)], -1); + ASSERT_EQ(molindex[GETIDX(24)], -1); + ASSERT_EQ(molatom[GETIDX(1)], 0); + ASSERT_EQ(molatom[GETIDX(2)], 1); + ASSERT_EQ(molatom[GETIDX(3)], 2); + ASSERT_EQ(molatom[GETIDX(4)], 0); + ASSERT_EQ(molatom[GETIDX(5)], 1); + ASSERT_EQ(molatom[GETIDX(6)], 2); + ASSERT_EQ(molatom[GETIDX(11)], -1); + ASSERT_EQ(molatom[GETIDX(12)], -1); + ASSERT_EQ(molatom[GETIDX(13)], 0); + ASSERT_EQ(molatom[GETIDX(14)], 1); + ASSERT_EQ(molatom[GETIDX(15)], 2); + ASSERT_EQ(molatom[GETIDX(16)], 0); + ASSERT_EQ(molatom[GETIDX(17)], 1); + ASSERT_EQ(molatom[GETIDX(18)], 2); + ASSERT_EQ(molatom[GETIDX(23)], -1); + ASSERT_EQ(molatom[GETIDX(24)], -1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_EQ(lmp->atom->tag_consecutive(), 1); - EXPECT_EQ(lmp->atom->map_tag_max, 8); + ASSERT_EQ(lmp->atom->tag_consecutive(), 1); + ASSERT_EQ(lmp->atom->map_tag_max, 16); - type = lmp->atom->type; - EXPECT_EQ(type[GETIDX(1)], 1); - EXPECT_EQ(type[GETIDX(2)], 2); - EXPECT_EQ(type[GETIDX(3)], 2); - EXPECT_EQ(type[GETIDX(4)], 1); - EXPECT_EQ(type[GETIDX(5)], 2); - EXPECT_EQ(type[GETIDX(6)], 2); - EXPECT_EQ(type[GETIDX(7)], 4); - EXPECT_EQ(type[GETIDX(8)], 3); + + type = lmp->atom->type; + molecule = lmp->atom->molecule; + molindex = lmp->atom->molindex; + molatom = lmp->atom->molatom; + ASSERT_EQ(type[GETIDX(1)], 1); + ASSERT_EQ(type[GETIDX(2)], 2); + ASSERT_EQ(type[GETIDX(3)], 2); + ASSERT_EQ(type[GETIDX(4)], 1); + ASSERT_EQ(type[GETIDX(5)], 2); + ASSERT_EQ(type[GETIDX(6)], 2); + ASSERT_EQ(type[GETIDX(7)], 4); + ASSERT_EQ(type[GETIDX(8)], 3); + ASSERT_EQ(type[GETIDX(9)], 1); + ASSERT_EQ(type[GETIDX(10)], 2); + ASSERT_EQ(type[GETIDX(11)], 2); + ASSERT_EQ(type[GETIDX(12)], 1); + ASSERT_EQ(type[GETIDX(13)], 2); + ASSERT_EQ(type[GETIDX(14)], 2); + ASSERT_EQ(type[GETIDX(15)], 4); + ASSERT_EQ(type[GETIDX(16)], 3); + ASSERT_EQ(molatom[GETIDX(1)], 0); + ASSERT_EQ(molatom[GETIDX(2)], 1); + ASSERT_EQ(molatom[GETIDX(3)], 2); + ASSERT_EQ(molatom[GETIDX(4)], 0); + ASSERT_EQ(molatom[GETIDX(5)], 1); + ASSERT_EQ(molatom[GETIDX(6)], 2); + ASSERT_EQ(molatom[GETIDX(7)], -1); + ASSERT_EQ(molatom[GETIDX(8)], -1); + ASSERT_EQ(molatom[GETIDX(9)], 0); + ASSERT_EQ(molatom[GETIDX(10)], 1); + ASSERT_EQ(molatom[GETIDX(11)], 2); + ASSERT_EQ(molatom[GETIDX(12)], 0); + ASSERT_EQ(molatom[GETIDX(13)], 1); + ASSERT_EQ(molatom[GETIDX(14)], 2); + ASSERT_EQ(molatom[GETIDX(15)], -1); + ASSERT_EQ(molatom[GETIDX(16)], -1); } TEST_F(AtomStyleTest, bond)