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switch completed section from EXPECT to ASSERT

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This commit is contained in:
Axel Kohlmeyer
2020-07-14 12:45:54 -04:00
parent bc3860b462
commit fd2b5b1cd8
1 changed files with 320 additions and 310 deletions
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630
unittest/formats/test_atom_styles.cpp
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@ -2692,195 +2692,195 @@ TEST_F(AtomStyleTest, body_nparticle)
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body")); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body"));
auto avec = (AtomVecBody *)lmp->atom->avec; auto avec = (AtomVecBody *)lmp->atom->avec;
EXPECT_NE(lmp->atom->avec, nullptr); ASSERT_NE(lmp->atom->avec, nullptr);
EXPECT_NE(avec->bptr, nullptr); ASSERT_NE(avec->bptr, nullptr);
EXPECT_THAT(std::string(avec->bptr->style), Eq("nparticle")); ASSERT_THAT(std::string(avec->bptr->style), Eq("nparticle"));
EXPECT_EQ(lmp->atom->natoms, 0); ASSERT_EQ(lmp->atom->natoms, 0);
EXPECT_EQ(lmp->atom->nlocal, 0); ASSERT_EQ(lmp->atom->nlocal, 0);
EXPECT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nghost, 0);
EXPECT_EQ(lmp->atom->nmax, 1); ASSERT_EQ(lmp->atom->nmax, 1);
EXPECT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->tag_enable, 1);
EXPECT_EQ(lmp->atom->molecular, 0); ASSERT_EQ(lmp->atom->molecular, 0);
EXPECT_EQ(lmp->atom->nellipsoids, 0); ASSERT_EQ(lmp->atom->nellipsoids, 0);
EXPECT_EQ(lmp->atom->nlines, 0); ASSERT_EQ(lmp->atom->nlines, 0);
EXPECT_EQ(lmp->atom->ntris, 0); ASSERT_EQ(lmp->atom->ntris, 0);
EXPECT_EQ(lmp->atom->nbodies, 0); ASSERT_EQ(lmp->atom->nbodies, 0);
EXPECT_EQ(lmp->atom->nbonds, 0); ASSERT_EQ(lmp->atom->nbonds, 0);
EXPECT_EQ(lmp->atom->nangles, 0); ASSERT_EQ(lmp->atom->nangles, 0);
EXPECT_EQ(lmp->atom->ndihedrals, 0); ASSERT_EQ(lmp->atom->ndihedrals, 0);
EXPECT_EQ(lmp->atom->nimpropers, 0); ASSERT_EQ(lmp->atom->nimpropers, 0);
EXPECT_EQ(lmp->atom->ntypes, 0); ASSERT_EQ(lmp->atom->ntypes, 0);
EXPECT_EQ(lmp->atom->nbondtypes, 0); ASSERT_EQ(lmp->atom->nbondtypes, 0);
EXPECT_EQ(lmp->atom->nangletypes, 0); ASSERT_EQ(lmp->atom->nangletypes, 0);
EXPECT_EQ(lmp->atom->ndihedraltypes, 0); ASSERT_EQ(lmp->atom->ndihedraltypes, 0);
EXPECT_EQ(lmp->atom->nimpropertypes, 0); ASSERT_EQ(lmp->atom->nimpropertypes, 0);
EXPECT_EQ(lmp->atom->bond_per_atom, 0); ASSERT_EQ(lmp->atom->bond_per_atom, 0);
EXPECT_EQ(lmp->atom->angle_per_atom, 0); ASSERT_EQ(lmp->atom->angle_per_atom, 0);
EXPECT_EQ(lmp->atom->dihedral_per_atom, 0); ASSERT_EQ(lmp->atom->dihedral_per_atom, 0);
EXPECT_EQ(lmp->atom->improper_per_atom, 0); ASSERT_EQ(lmp->atom->improper_per_atom, 0);
EXPECT_EQ(lmp->atom->extra_bond_per_atom, 0); ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0);
EXPECT_EQ(lmp->atom->extra_angle_per_atom, 0); ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0);
EXPECT_EQ(lmp->atom->extra_dihedral_per_atom, 0); ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0);
EXPECT_EQ(lmp->atom->extra_improper_per_atom, 0); ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0);
EXPECT_EQ(lmp->atom->sphere_flag, 0); ASSERT_EQ(lmp->atom->sphere_flag, 0);
EXPECT_EQ(lmp->atom->ellipsoid_flag, 0); ASSERT_EQ(lmp->atom->ellipsoid_flag, 0);
EXPECT_EQ(lmp->atom->line_flag, 0); ASSERT_EQ(lmp->atom->line_flag, 0);
EXPECT_EQ(lmp->atom->tri_flag, 0); ASSERT_EQ(lmp->atom->tri_flag, 0);
EXPECT_EQ(lmp->atom->body_flag, 1); ASSERT_EQ(lmp->atom->body_flag, 1);
EXPECT_EQ(lmp->atom->peri_flag, 0); ASSERT_EQ(lmp->atom->peri_flag, 0);
EXPECT_EQ(lmp->atom->electron_flag, 0); ASSERT_EQ(lmp->atom->electron_flag, 0);
EXPECT_EQ(lmp->atom->wavepacket_flag, 0); ASSERT_EQ(lmp->atom->wavepacket_flag, 0);
EXPECT_EQ(lmp->atom->sph_flag, 0); ASSERT_EQ(lmp->atom->sph_flag, 0);
EXPECT_EQ(lmp->atom->molecule_flag, 0); ASSERT_EQ(lmp->atom->molecule_flag, 0);
EXPECT_EQ(lmp->atom->molindex_flag, 0); ASSERT_EQ(lmp->atom->molindex_flag, 0);
EXPECT_EQ(lmp->atom->molatom_flag, 0); ASSERT_EQ(lmp->atom->molatom_flag, 0);
EXPECT_EQ(lmp->atom->q_flag, 0); ASSERT_EQ(lmp->atom->q_flag, 0);
EXPECT_EQ(lmp->atom->mu_flag, 0); ASSERT_EQ(lmp->atom->mu_flag, 0);
EXPECT_EQ(lmp->atom->rmass_flag, 1); ASSERT_EQ(lmp->atom->rmass_flag, 1);
EXPECT_EQ(lmp->atom->radius_flag, 1); ASSERT_EQ(lmp->atom->radius_flag, 1);
EXPECT_EQ(lmp->atom->omega_flag, 0); ASSERT_EQ(lmp->atom->omega_flag, 0);
EXPECT_EQ(lmp->atom->torque_flag, 1); ASSERT_EQ(lmp->atom->torque_flag, 1);
EXPECT_EQ(lmp->atom->angmom_flag, 1); ASSERT_EQ(lmp->atom->angmom_flag, 1);
EXPECT_EQ(lmp->atom->vfrac_flag, 0); ASSERT_EQ(lmp->atom->vfrac_flag, 0);
EXPECT_EQ(lmp->atom->spin_flag, 0); ASSERT_EQ(lmp->atom->spin_flag, 0);
EXPECT_EQ(lmp->atom->eradius_flag, 0); ASSERT_EQ(lmp->atom->eradius_flag, 0);
EXPECT_EQ(lmp->atom->ervel_flag, 0); ASSERT_EQ(lmp->atom->ervel_flag, 0);
EXPECT_EQ(lmp->atom->erforce_flag, 0); ASSERT_EQ(lmp->atom->erforce_flag, 0);
EXPECT_EQ(lmp->atom->cs_flag, 0); ASSERT_EQ(lmp->atom->cs_flag, 0);
EXPECT_EQ(lmp->atom->csforce_flag, 0); ASSERT_EQ(lmp->atom->csforce_flag, 0);
EXPECT_EQ(lmp->atom->vforce_flag, 0); ASSERT_EQ(lmp->atom->vforce_flag, 0);
EXPECT_EQ(lmp->atom->ervelforce_flag, 0); ASSERT_EQ(lmp->atom->ervelforce_flag, 0);
EXPECT_EQ(lmp->atom->etag_flag, 0); ASSERT_EQ(lmp->atom->etag_flag, 0);
EXPECT_EQ(lmp->atom->rho_flag, 0); ASSERT_EQ(lmp->atom->rho_flag, 0);
EXPECT_EQ(lmp->atom->esph_flag, 0); ASSERT_EQ(lmp->atom->esph_flag, 0);
EXPECT_EQ(lmp->atom->cv_flag, 0); ASSERT_EQ(lmp->atom->cv_flag, 0);
EXPECT_EQ(lmp->atom->vest_flag, 0); ASSERT_EQ(lmp->atom->vest_flag, 0);
EXPECT_EQ(lmp->atom->dpd_flag, 0); ASSERT_EQ(lmp->atom->dpd_flag, 0);
EXPECT_EQ(lmp->atom->edpd_flag, 0); ASSERT_EQ(lmp->atom->edpd_flag, 0);
EXPECT_EQ(lmp->atom->tdpd_flag, 0); ASSERT_EQ(lmp->atom->tdpd_flag, 0);
EXPECT_EQ(lmp->atom->mesont_flag, 0); ASSERT_EQ(lmp->atom->mesont_flag, 0);
EXPECT_EQ(lmp->atom->sp_flag, 0); ASSERT_EQ(lmp->atom->sp_flag, 0);
EXPECT_EQ(lmp->atom->x0_flag, 0); ASSERT_EQ(lmp->atom->x0_flag, 0);
EXPECT_EQ(lmp->atom->smd_flag, 0); ASSERT_EQ(lmp->atom->smd_flag, 0);
EXPECT_EQ(lmp->atom->damage_flag, 0); ASSERT_EQ(lmp->atom->damage_flag, 0);
EXPECT_EQ(lmp->atom->contact_radius_flag, 0); ASSERT_EQ(lmp->atom->contact_radius_flag, 0);
EXPECT_EQ(lmp->atom->smd_data_9_flag, 0); ASSERT_EQ(lmp->atom->smd_data_9_flag, 0);
EXPECT_EQ(lmp->atom->smd_stress_flag, 0); ASSERT_EQ(lmp->atom->smd_stress_flag, 0);
EXPECT_EQ(lmp->atom->eff_plastic_strain_flag, 0); ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0);
EXPECT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0);
EXPECT_EQ(lmp->atom->pdscale, 1.0); ASSERT_EQ(lmp->atom->pdscale, 1.0);
EXPECT_NE(lmp->atom->tag, nullptr); ASSERT_NE(lmp->atom->tag, nullptr);
EXPECT_NE(lmp->atom->type, nullptr); ASSERT_NE(lmp->atom->type, nullptr);
EXPECT_NE(lmp->atom->mask, nullptr); ASSERT_NE(lmp->atom->mask, nullptr);
EXPECT_NE(lmp->atom->image, nullptr); ASSERT_NE(lmp->atom->image, nullptr);
EXPECT_NE(lmp->atom->x, nullptr); ASSERT_NE(lmp->atom->x, nullptr);
EXPECT_NE(lmp->atom->v, nullptr); ASSERT_NE(lmp->atom->v, nullptr);
EXPECT_NE(lmp->atom->f, nullptr); ASSERT_NE(lmp->atom->f, nullptr);
EXPECT_EQ(lmp->atom->q, nullptr); ASSERT_EQ(lmp->atom->q, nullptr);
EXPECT_EQ(lmp->atom->mu, nullptr); ASSERT_EQ(lmp->atom->mu, nullptr);
EXPECT_EQ(lmp->atom->omega, nullptr); ASSERT_EQ(lmp->atom->omega, nullptr);
EXPECT_NE(lmp->atom->angmom, nullptr); ASSERT_NE(lmp->atom->angmom, nullptr);
EXPECT_NE(lmp->atom->torque, nullptr); ASSERT_NE(lmp->atom->torque, nullptr);
EXPECT_NE(lmp->atom->radius, nullptr); ASSERT_NE(lmp->atom->radius, nullptr);
EXPECT_NE(lmp->atom->rmass, nullptr); ASSERT_NE(lmp->atom->rmass, nullptr);
EXPECT_EQ(lmp->atom->ellipsoid, nullptr); ASSERT_EQ(lmp->atom->ellipsoid, nullptr);
EXPECT_EQ(lmp->atom->line, nullptr); ASSERT_EQ(lmp->atom->line, nullptr);
EXPECT_EQ(lmp->atom->tri, nullptr); ASSERT_EQ(lmp->atom->tri, nullptr);
EXPECT_NE(lmp->atom->body, nullptr); ASSERT_NE(lmp->atom->body, nullptr);
EXPECT_EQ(lmp->atom->molecule, nullptr); ASSERT_EQ(lmp->atom->molecule, nullptr);
EXPECT_EQ(lmp->atom->molindex, nullptr); ASSERT_EQ(lmp->atom->molindex, nullptr);
EXPECT_EQ(lmp->atom->molatom, nullptr); ASSERT_EQ(lmp->atom->molatom, nullptr);
EXPECT_EQ(lmp->atom->num_bond, nullptr); ASSERT_EQ(lmp->atom->num_bond, nullptr);
EXPECT_EQ(lmp->atom->bond_type, nullptr); ASSERT_EQ(lmp->atom->bond_type, nullptr);
EXPECT_EQ(lmp->atom->bond_atom, nullptr); ASSERT_EQ(lmp->atom->bond_atom, nullptr);
EXPECT_EQ(lmp->atom->num_angle, nullptr); ASSERT_EQ(lmp->atom->num_angle, nullptr);
EXPECT_EQ(lmp->atom->angle_type, nullptr); ASSERT_EQ(lmp->atom->angle_type, nullptr);
EXPECT_EQ(lmp->atom->angle_atom1, nullptr); ASSERT_EQ(lmp->atom->angle_atom1, nullptr);
EXPECT_EQ(lmp->atom->angle_atom2, nullptr); ASSERT_EQ(lmp->atom->angle_atom2, nullptr);
EXPECT_EQ(lmp->atom->angle_atom3, nullptr); ASSERT_EQ(lmp->atom->angle_atom3, nullptr);
EXPECT_EQ(lmp->atom->num_dihedral, nullptr); ASSERT_EQ(lmp->atom->num_dihedral, nullptr);
EXPECT_EQ(lmp->atom->dihedral_type, nullptr); ASSERT_EQ(lmp->atom->dihedral_type, nullptr);
EXPECT_EQ(lmp->atom->dihedral_atom1, nullptr); ASSERT_EQ(lmp->atom->dihedral_atom1, nullptr);
EXPECT_EQ(lmp->atom->dihedral_atom2, nullptr); ASSERT_EQ(lmp->atom->dihedral_atom2, nullptr);
EXPECT_EQ(lmp->atom->dihedral_atom3, nullptr); ASSERT_EQ(lmp->atom->dihedral_atom3, nullptr);
EXPECT_EQ(lmp->atom->dihedral_atom4, nullptr); ASSERT_EQ(lmp->atom->dihedral_atom4, nullptr);
EXPECT_EQ(lmp->atom->num_improper, nullptr); ASSERT_EQ(lmp->atom->num_improper, nullptr);
EXPECT_EQ(lmp->atom->improper_type, nullptr); ASSERT_EQ(lmp->atom->improper_type, nullptr);
EXPECT_EQ(lmp->atom->improper_atom1, nullptr); ASSERT_EQ(lmp->atom->improper_atom1, nullptr);
EXPECT_EQ(lmp->atom->improper_atom2, nullptr); ASSERT_EQ(lmp->atom->improper_atom2, nullptr);
EXPECT_EQ(lmp->atom->improper_atom3, nullptr); ASSERT_EQ(lmp->atom->improper_atom3, nullptr);
EXPECT_EQ(lmp->atom->improper_atom4, nullptr); ASSERT_EQ(lmp->atom->improper_atom4, nullptr);
EXPECT_EQ(lmp->atom->maxspecial, 1); ASSERT_EQ(lmp->atom->maxspecial, 1);
EXPECT_EQ(lmp->atom->nspecial, nullptr); ASSERT_EQ(lmp->atom->nspecial, nullptr);
EXPECT_EQ(lmp->atom->special, nullptr); ASSERT_EQ(lmp->atom->special, nullptr);
EXPECT_EQ(lmp->atom->vfrac, nullptr); ASSERT_EQ(lmp->atom->vfrac, nullptr);
EXPECT_EQ(lmp->atom->s0, nullptr); ASSERT_EQ(lmp->atom->s0, nullptr);
EXPECT_EQ(lmp->atom->x0, nullptr); ASSERT_EQ(lmp->atom->x0, nullptr);
EXPECT_EQ(lmp->atom->sp, nullptr); ASSERT_EQ(lmp->atom->sp, nullptr);
EXPECT_EQ(lmp->atom->fm, nullptr); ASSERT_EQ(lmp->atom->fm, nullptr);
EXPECT_EQ(lmp->atom->fm_long, nullptr); ASSERT_EQ(lmp->atom->fm_long, nullptr);
EXPECT_EQ(lmp->atom->spin, nullptr); ASSERT_EQ(lmp->atom->spin, nullptr);
EXPECT_EQ(lmp->atom->eradius, nullptr); ASSERT_EQ(lmp->atom->eradius, nullptr);
EXPECT_EQ(lmp->atom->ervel, nullptr); ASSERT_EQ(lmp->atom->ervel, nullptr);
EXPECT_EQ(lmp->atom->erforce, nullptr); ASSERT_EQ(lmp->atom->erforce, nullptr);
EXPECT_EQ(lmp->atom->ervelforce, nullptr); ASSERT_EQ(lmp->atom->ervelforce, nullptr);
EXPECT_EQ(lmp->atom->cs, nullptr); ASSERT_EQ(lmp->atom->cs, nullptr);
EXPECT_EQ(lmp->atom->csforce, nullptr); ASSERT_EQ(lmp->atom->csforce, nullptr);
EXPECT_EQ(lmp->atom->vforce, nullptr); ASSERT_EQ(lmp->atom->vforce, nullptr);
EXPECT_EQ(lmp->atom->etag, nullptr); ASSERT_EQ(lmp->atom->etag, nullptr);
EXPECT_EQ(lmp->atom->uCond, nullptr); ASSERT_EQ(lmp->atom->uCond, nullptr);
EXPECT_EQ(lmp->atom->uMech, nullptr); ASSERT_EQ(lmp->atom->uMech, nullptr);
EXPECT_EQ(lmp->atom->uChem, nullptr); ASSERT_EQ(lmp->atom->uChem, nullptr);
EXPECT_EQ(lmp->atom->uCG, nullptr); ASSERT_EQ(lmp->atom->uCG, nullptr);
EXPECT_EQ(lmp->atom->uCGnew, nullptr); ASSERT_EQ(lmp->atom->uCGnew, nullptr);
EXPECT_EQ(lmp->atom->duChem, nullptr); ASSERT_EQ(lmp->atom->duChem, nullptr);
EXPECT_EQ(lmp->atom->dpdTheta, nullptr); ASSERT_EQ(lmp->atom->dpdTheta, nullptr);
EXPECT_EQ(lmp->atom->cc, nullptr); ASSERT_EQ(lmp->atom->cc, nullptr);
EXPECT_EQ(lmp->atom->cc_flux, nullptr); ASSERT_EQ(lmp->atom->cc_flux, nullptr);
EXPECT_EQ(lmp->atom->edpd_temp, nullptr); ASSERT_EQ(lmp->atom->edpd_temp, nullptr);
EXPECT_EQ(lmp->atom->edpd_flux, nullptr); ASSERT_EQ(lmp->atom->edpd_flux, nullptr);
EXPECT_EQ(lmp->atom->edpd_cv, nullptr); ASSERT_EQ(lmp->atom->edpd_cv, nullptr);
EXPECT_EQ(lmp->atom->length, nullptr); ASSERT_EQ(lmp->atom->length, nullptr);
EXPECT_EQ(lmp->atom->buckling, nullptr); ASSERT_EQ(lmp->atom->buckling, nullptr);
EXPECT_EQ(lmp->atom->bond_nt, nullptr); ASSERT_EQ(lmp->atom->bond_nt, nullptr);
EXPECT_EQ(lmp->atom->contact_radius, nullptr); ASSERT_EQ(lmp->atom->contact_radius, nullptr);
EXPECT_EQ(lmp->atom->smd_data_9, nullptr); ASSERT_EQ(lmp->atom->smd_data_9, nullptr);
EXPECT_EQ(lmp->atom->smd_stress, nullptr); ASSERT_EQ(lmp->atom->smd_stress, nullptr);
EXPECT_EQ(lmp->atom->eff_plastic_strain, nullptr); ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr);
EXPECT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr);
EXPECT_EQ(lmp->atom->damage, nullptr); ASSERT_EQ(lmp->atom->damage, nullptr);
EXPECT_EQ(lmp->atom->rho, nullptr); ASSERT_EQ(lmp->atom->rho, nullptr);
EXPECT_EQ(lmp->atom->drho, nullptr); ASSERT_EQ(lmp->atom->drho, nullptr);
EXPECT_EQ(lmp->atom->esph, nullptr); ASSERT_EQ(lmp->atom->esph, nullptr);
EXPECT_EQ(lmp->atom->desph, nullptr); ASSERT_EQ(lmp->atom->desph, nullptr);
EXPECT_EQ(lmp->atom->cv, nullptr); ASSERT_EQ(lmp->atom->cv, nullptr);
EXPECT_EQ(lmp->atom->vest, nullptr); ASSERT_EQ(lmp->atom->vest, nullptr);
EXPECT_EQ(lmp->atom->nmolecule, 0); ASSERT_EQ(lmp->atom->nmolecule, 0);
EXPECT_EQ(lmp->atom->molecules, nullptr); ASSERT_EQ(lmp->atom->molecules, nullptr);
EXPECT_EQ(lmp->atom->nivector, 0); ASSERT_EQ(lmp->atom->nivector, 0);
EXPECT_EQ(lmp->atom->ndvector, 0); ASSERT_EQ(lmp->atom->ndvector, 0);
EXPECT_EQ(lmp->atom->iname, nullptr); ASSERT_EQ(lmp->atom->iname, nullptr);
EXPECT_EQ(lmp->atom->dname, nullptr); ASSERT_EQ(lmp->atom->dname, nullptr);
EXPECT_EQ(lmp->atom->mass, nullptr); ASSERT_EQ(lmp->atom->mass, nullptr);
EXPECT_EQ(lmp->atom->mass_setflag, nullptr); ASSERT_EQ(lmp->atom->mass_setflag, nullptr);
EXPECT_EQ(lmp->atom->nextra_grow, 0); ASSERT_EQ(lmp->atom->nextra_grow, 0);
EXPECT_EQ(lmp->atom->nextra_restart, 0); ASSERT_EQ(lmp->atom->nextra_restart, 0);
EXPECT_EQ(lmp->atom->nextra_border, 0); ASSERT_EQ(lmp->atom->nextra_border, 0);
EXPECT_EQ(lmp->atom->nextra_grow_max, 0); ASSERT_EQ(lmp->atom->nextra_grow_max, 0);
EXPECT_EQ(lmp->atom->nextra_restart_max, 0); ASSERT_EQ(lmp->atom->nextra_restart_max, 0);
EXPECT_EQ(lmp->atom->nextra_border_max, 0); ASSERT_EQ(lmp->atom->nextra_border_max, 0);
EXPECT_EQ(lmp->atom->nextra_store, 0); ASSERT_EQ(lmp->atom->nextra_store, 0);
EXPECT_EQ(lmp->atom->extra_grow, nullptr); ASSERT_EQ(lmp->atom->extra_grow, nullptr);
EXPECT_EQ(lmp->atom->extra_restart, nullptr); ASSERT_EQ(lmp->atom->extra_restart, nullptr);
EXPECT_EQ(lmp->atom->extra_border, nullptr); ASSERT_EQ(lmp->atom->extra_border, nullptr);
EXPECT_EQ(lmp->atom->extra, nullptr); ASSERT_EQ(lmp->atom->extra, nullptr);
EXPECT_EQ(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->sametag, nullptr);
EXPECT_EQ(lmp->atom->map_style, 0); ASSERT_EQ(lmp->atom->map_style, 0);
EXPECT_EQ(lmp->atom->map_user, 0); ASSERT_EQ(lmp->atom->map_user, 0);
EXPECT_EQ(lmp->atom->map_tag_max, -1); ASSERT_EQ(lmp->atom->map_tag_max, -1);
const char data_file[] = "\n4 atoms\n" const char data_file[] = "\n4 atoms\n"
"4 bodies\n" "4 bodies\n"
@ -2932,35 +2932,35 @@ TEST_F(AtomStyleTest, body_nparticle)
lmp->input->one("set atom 4 quat 1.0 1.0 1.0 60.0"); lmp->input->one("set atom 4 quat 1.0 1.0 1.0 60.0");
lmp->input->one("pair_coeff * *"); lmp->input->one("pair_coeff * *");
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("body")); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body"));
EXPECT_NE(lmp->atom->avec, nullptr); ASSERT_NE(lmp->atom->avec, nullptr);
EXPECT_EQ(lmp->atom->natoms, 6); ASSERT_EQ(lmp->atom->natoms, 6);
EXPECT_EQ(lmp->atom->nbodies, 4); ASSERT_EQ(lmp->atom->nbodies, 4);
EXPECT_EQ(lmp->atom->nlocal, 6); ASSERT_EQ(lmp->atom->nlocal, 6);
EXPECT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nghost, 0);
EXPECT_NE(lmp->atom->nmax, -1); ASSERT_NE(lmp->atom->nmax, -1);
EXPECT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->tag_enable, 1);
EXPECT_EQ(lmp->atom->molecular, 0); ASSERT_EQ(lmp->atom->molecular, 0);
EXPECT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->ntypes, 3);
EXPECT_EQ(lmp->atom->nextra_grow, 0); ASSERT_EQ(lmp->atom->nextra_grow, 0);
EXPECT_EQ(lmp->atom->nextra_restart, 0); ASSERT_EQ(lmp->atom->nextra_restart, 0);
EXPECT_EQ(lmp->atom->nextra_border, 0); ASSERT_EQ(lmp->atom->nextra_border, 0);
EXPECT_EQ(lmp->atom->nextra_grow_max, 0); ASSERT_EQ(lmp->atom->nextra_grow_max, 0);
EXPECT_EQ(lmp->atom->nextra_restart_max, 0); ASSERT_EQ(lmp->atom->nextra_restart_max, 0);
EXPECT_EQ(lmp->atom->nextra_border_max, 0); ASSERT_EQ(lmp->atom->nextra_border_max, 0);
EXPECT_EQ(lmp->atom->nextra_store, 0); ASSERT_EQ(lmp->atom->nextra_store, 0);
EXPECT_EQ(lmp->atom->extra_grow, nullptr); ASSERT_EQ(lmp->atom->extra_grow, nullptr);
EXPECT_EQ(lmp->atom->extra_restart, nullptr); ASSERT_EQ(lmp->atom->extra_restart, nullptr);
EXPECT_EQ(lmp->atom->extra_border, nullptr); ASSERT_EQ(lmp->atom->extra_border, nullptr);
EXPECT_EQ(lmp->atom->extra, nullptr); ASSERT_EQ(lmp->atom->extra, nullptr);
EXPECT_EQ(lmp->atom->mass, nullptr); ASSERT_EQ(lmp->atom->mass, nullptr);
EXPECT_NE(lmp->atom->rmass, nullptr); ASSERT_NE(lmp->atom->rmass, nullptr);
EXPECT_NE(lmp->atom->body, nullptr); ASSERT_NE(lmp->atom->body, nullptr);
EXPECT_NE(lmp->atom->angmom, nullptr); ASSERT_NE(lmp->atom->angmom, nullptr);
EXPECT_NE(lmp->atom->torque, nullptr); ASSERT_NE(lmp->atom->torque, nullptr);
EXPECT_NE(lmp->atom->radius, nullptr); ASSERT_NE(lmp->atom->radius, nullptr);
EXPECT_EQ(lmp->atom->mass_setflag, nullptr); ASSERT_EQ(lmp->atom->mass_setflag, nullptr);
auto x = lmp->atom->x; auto x = lmp->atom->x;
auto v = lmp->atom->v; auto v = lmp->atom->v;
@ -2968,92 +2968,94 @@ TEST_F(AtomStyleTest, body_nparticle)
auto body = lmp->atom->body; auto body = lmp->atom->body;
auto rmass = lmp->atom->rmass; auto rmass = lmp->atom->rmass;
auto radius = lmp->atom->radius; auto radius = lmp->atom->radius;
auto angmom = lmp->atom->angmom;
auto bonus = avec->bonus; auto bonus = avec->bonus;
EXPECT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1); ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
EXPECT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
EXPECT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
EXPECT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1); ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
EXPECT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1); ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1);
EXPECT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1); ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1);
EXPECT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0);
EXPECT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(1)], 1);
EXPECT_EQ(type[GETIDX(2)], 1); ASSERT_EQ(type[GETIDX(2)], 1);
EXPECT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(3)], 2);
EXPECT_EQ(type[GETIDX(4)], 2); ASSERT_EQ(type[GETIDX(4)], 2);
EXPECT_EQ(type[GETIDX(5)], 3); ASSERT_EQ(type[GETIDX(5)], 3);
EXPECT_EQ(type[GETIDX(6)], 3); ASSERT_EQ(type[GETIDX(6)], 3);
EXPECT_EQ(body[GETIDX(1)], 0); ASSERT_DOUBLE_EQ(angmom[GETIDX(1)][0], 0.0);
EXPECT_EQ(body[GETIDX(2)], 1); ASSERT_DOUBLE_EQ(angmom[GETIDX(1)][1], 0.0);
EXPECT_EQ(body[GETIDX(3)], 2); ASSERT_DOUBLE_EQ(angmom[GETIDX(1)][2], 0.0);
EXPECT_EQ(body[GETIDX(4)], 3); ASSERT_DOUBLE_EQ(angmom[GETIDX(2)][0], 0.0);
EXPECT_EQ(body[GETIDX(5)], -1); ASSERT_DOUBLE_EQ(angmom[GETIDX(2)][1], 0.0);
EXPECT_EQ(body[GETIDX(6)], -1); ASSERT_DOUBLE_EQ(angmom[GETIDX(2)][2], 0.0);
EXPECT_DOUBLE_EQ(rmass[GETIDX(1)], 4); ASSERT_DOUBLE_EQ(angmom[GETIDX(3)][0], 0.0);
EXPECT_DOUBLE_EQ(rmass[GETIDX(2)], 4); ASSERT_DOUBLE_EQ(angmom[GETIDX(3)][1], 0.0);
EXPECT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4); ASSERT_DOUBLE_EQ(angmom[GETIDX(3)][2], 0.0);
EXPECT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4); ASSERT_DOUBLE_EQ(angmom[GETIDX(4)][0], 0.0);
EXPECT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4); ASSERT_DOUBLE_EQ(angmom[GETIDX(4)][1], 0.0);
EXPECT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4); ASSERT_DOUBLE_EQ(angmom[GETIDX(4)][2], 0.0);
EXPECT_DOUBLE_EQ(radius[GETIDX(1)], 0.5);
EXPECT_DOUBLE_EQ(radius[GETIDX(2)], 0.5);
EXPECT_DOUBLE_EQ(radius[GETIDX(3)], 0.5);
EXPECT_DOUBLE_EQ(radius[GETIDX(4)], 0.5);
EXPECT_DOUBLE_EQ(radius[GETIDX(5)], 0.5);
EXPECT_DOUBLE_EQ(radius[GETIDX(6)], 0.5);
EXPECT_DOUBLE_EQ(bonus[0].inertia[0], 2.0); ASSERT_EQ(body[GETIDX(1)], 0);
EXPECT_DOUBLE_EQ(bonus[0].inertia[1], 2.0); ASSERT_EQ(body[GETIDX(2)], 1);
EXPECT_DOUBLE_EQ(bonus[0].inertia[2], 0.0); ASSERT_EQ(body[GETIDX(3)], 2);
EXPECT_DOUBLE_EQ(bonus[0].inertia[3], 0.0); ASSERT_EQ(body[GETIDX(4)], 3);
EXPECT_DOUBLE_EQ(bonus[0].inertia[4], 0.0); ASSERT_EQ(body[GETIDX(5)], -1);
EXPECT_DOUBLE_EQ(bonus[0].inertia[5], 0.0); ASSERT_EQ(body[GETIDX(6)], -1);
EXPECT_DOUBLE_EQ(bonus[1].inertia[0], 0.5); ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
EXPECT_DOUBLE_EQ(bonus[1].inertia[1], 4.0); ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4);
EXPECT_DOUBLE_EQ(bonus[1].inertia[2], 4.5); ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
EXPECT_DOUBLE_EQ(bonus[1].inertia[3], 0.0); ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4);
EXPECT_DOUBLE_EQ(bonus[1].inertia[4], 0.0); ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
EXPECT_DOUBLE_EQ(bonus[1].inertia[5], 0.0); ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
EXPECT_DOUBLE_EQ(bonus[2].inertia[0], 1.67188); ASSERT_DOUBLE_EQ(radius[GETIDX(1)], 0.5);
EXPECT_DOUBLE_EQ(bonus[2].inertia[1], 1.7746273249544022); ASSERT_DOUBLE_EQ(radius[GETIDX(2)], 0.5);
EXPECT_DOUBLE_EQ(bonus[2].inertia[2], 0.49099767504559777); ASSERT_DOUBLE_EQ(radius[GETIDX(3)], 0.5);
EXPECT_DOUBLE_EQ(bonus[2].inertia[3], 0.0); ASSERT_DOUBLE_EQ(radius[GETIDX(4)], 0.5);
EXPECT_DOUBLE_EQ(bonus[2].inertia[4], 0.0); ASSERT_DOUBLE_EQ(radius[GETIDX(5)], 0.5);
EXPECT_DOUBLE_EQ(bonus[2].inertia[5], 0.0); ASSERT_DOUBLE_EQ(radius[GETIDX(6)], 0.5);
EXPECT_DOUBLE_EQ(bonus[3].inertia[0], 12.0);
EXPECT_DOUBLE_EQ(bonus[3].inertia[1], 0.0); ASSERT_DOUBLE_EQ(bonus[0].inertia[0], 2.0);
EXPECT_DOUBLE_EQ(bonus[3].inertia[2], 12.0); ASSERT_DOUBLE_EQ(bonus[0].inertia[1], 2.0);
EXPECT_DOUBLE_EQ(bonus[3].inertia[3], 0.0); ASSERT_DOUBLE_EQ(bonus[0].inertia[2], 0.0);
EXPECT_DOUBLE_EQ(bonus[3].inertia[4], 0.0); ASSERT_DOUBLE_EQ(bonus[1].inertia[0], 0.5);
EXPECT_DOUBLE_EQ(bonus[3].inertia[5], 0.0); ASSERT_DOUBLE_EQ(bonus[1].inertia[1], 4.0);
ASSERT_DOUBLE_EQ(bonus[1].inertia[2], 4.5);
ASSERT_DOUBLE_EQ(bonus[2].inertia[0], 1.67188);
ASSERT_DOUBLE_EQ(bonus[2].inertia[1], 1.7746273249544022);
ASSERT_DOUBLE_EQ(bonus[2].inertia[2], 0.49099767504559777);
ASSERT_DOUBLE_EQ(bonus[3].inertia[0], 12.0);
ASSERT_DOUBLE_EQ(bonus[3].inertia[1], 0.0);
ASSERT_DOUBLE_EQ(bonus[3].inertia[2], 12.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0); ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0); ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0);
@ -3070,18 +3072,26 @@ TEST_F(AtomStyleTest, body_nparticle)
ASSERT_DOUBLE_EQ(bonus[3].quat[1], sqrt(5.0 / 30.0)); ASSERT_DOUBLE_EQ(bonus[3].quat[1], sqrt(5.0 / 30.0));
ASSERT_DOUBLE_EQ(bonus[3].quat[2], sqrt(5.0 / 30.0)); ASSERT_DOUBLE_EQ(bonus[3].quat[2], sqrt(5.0 / 30.0));
ASSERT_DOUBLE_EQ(bonus[3].quat[3], sqrt(5.0 / 30.0)); ASSERT_DOUBLE_EQ(bonus[3].quat[3], sqrt(5.0 / 30.0));
EXPECT_DOUBLE_EQ(bonus[0].ilocal, 0); ASSERT_EQ(bonus[0].ilocal, 0);
EXPECT_DOUBLE_EQ(bonus[1].ilocal, 1); ASSERT_EQ(bonus[1].ilocal, 1);
EXPECT_DOUBLE_EQ(bonus[2].ilocal, 2); ASSERT_EQ(bonus[2].ilocal, 2);
EXPECT_DOUBLE_EQ(bonus[3].ilocal, 3); ASSERT_EQ(bonus[3].ilocal, 3);
EXPECT_DOUBLE_EQ(bonus[0].ninteger, 0); ASSERT_EQ(bonus[0].ninteger, 1);
EXPECT_DOUBLE_EQ(bonus[1].ninteger, 0); ASSERT_EQ(bonus[1].ninteger, 1);
EXPECT_DOUBLE_EQ(bonus[2].ninteger, 0); ASSERT_EQ(bonus[2].ninteger, 1);
EXPECT_DOUBLE_EQ(bonus[3].ninteger, 0); ASSERT_EQ(bonus[3].ninteger, 1);
EXPECT_DOUBLE_EQ(bonus[0].ndouble, 0); ASSERT_EQ(bonus[0].ndouble, 6);
EXPECT_DOUBLE_EQ(bonus[1].ndouble, 0); ASSERT_EQ(bonus[1].ndouble, 9);
EXPECT_DOUBLE_EQ(bonus[2].ndouble, 0); ASSERT_EQ(bonus[2].ndouble, 12);
EXPECT_DOUBLE_EQ(bonus[3].ndouble, 0); ASSERT_EQ(bonus[3].ndouble, 6);
ASSERT_NE(bonus[0].ivalue, nullptr);
ASSERT_NE(bonus[1].ivalue, nullptr);
ASSERT_NE(bonus[2].ivalue, nullptr);
ASSERT_NE(bonus[3].ivalue, nullptr);
ASSERT_NE(bonus[0].dvalue, nullptr);
ASSERT_NE(bonus[1].dvalue, nullptr);
ASSERT_NE(bonus[2].dvalue, nullptr);
ASSERT_NE(bonus[3].dvalue, nullptr);
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("write_data test_atom_styles.data nocoeff"); lmp->input->one("write_data test_atom_styles.data nocoeff");