From 4b9c2ab1f1637e4e3cae9369c4d74609d9b2418e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Jul 2020 21:49:46 -0400 Subject: [PATCH] start writing tester for body/nparticle --- src/atom_vec_body.cpp | 2 +- unittest/formats/test_atom_styles.cpp | 606 +++++++++++++++++++++++++- 2 files changed, 606 insertions(+), 2 deletions(-) diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp index 20752b4091..8d03eca099 100644 --- a/src/atom_vec_body.cpp +++ b/src/atom_vec_body.cpp @@ -584,7 +584,7 @@ void AtomVecBody::pack_data_pre(int ilocal) if buf is NULL, just return buffer size ------------------------------------------------------------------------- */ -int AtomVecBody::pack_data_bonus(double *buf, int /*flag*/) +int AtomVecBody::pack_data_bonus(double *buf, int flag) { int i; diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 3d5e87baa5..9e122da688 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -11,13 +11,13 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "MOLECULE/atom_vec_full.h" #include "atom.h" #include "atom_vec_body.h" #include "atom_vec_ellipsoid.h" #include "atom_vec_hybrid.h" #include "atom_vec_line.h" #include "atom_vec_tri.h" +#include "body.h" #include "input.h" #include "lammps.h" #include "math_const.h" @@ -2682,6 +2682,610 @@ TEST_F(AtomStyleTest, tri) ASSERT_DOUBLE_EQ(bonus[3].inertia[2], 19.15175691481879); } +TEST_F(AtomStyleTest, body_nparticle) +{ + if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP(); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("atom_style body nparticle 2 4"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body")); + + auto body = (AtomVecBody *)lmp->atom->avec; + EXPECT_NE(lmp->atom->avec, nullptr); + EXPECT_NE(body->bptr, nullptr); + EXPECT_THAT(std::string(body->bptr->style), Eq("nparticle")); + + 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, 0); + EXPECT_EQ(lmp->atom->nellipsoids, 0); + EXPECT_EQ(lmp->atom->nlines, 0); + EXPECT_EQ(lmp->atom->ntris, 0); + EXPECT_EQ(lmp->atom->nbodies, 0); + EXPECT_EQ(lmp->atom->nbonds, 0); + EXPECT_EQ(lmp->atom->nangles, 0); + EXPECT_EQ(lmp->atom->ndihedrals, 0); + EXPECT_EQ(lmp->atom->nimpropers, 0); + EXPECT_EQ(lmp->atom->ntypes, 0); + EXPECT_EQ(lmp->atom->nbondtypes, 0); + EXPECT_EQ(lmp->atom->nangletypes, 0); + EXPECT_EQ(lmp->atom->ndihedraltypes, 0); + EXPECT_EQ(lmp->atom->nimpropertypes, 0); + EXPECT_EQ(lmp->atom->bond_per_atom, 0); + EXPECT_EQ(lmp->atom->angle_per_atom, 0); + EXPECT_EQ(lmp->atom->dihedral_per_atom, 0); + EXPECT_EQ(lmp->atom->improper_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_bond_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_angle_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_dihedral_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_improper_per_atom, 0); + + EXPECT_EQ(lmp->atom->sphere_flag, 0); + EXPECT_EQ(lmp->atom->ellipsoid_flag, 0); + EXPECT_EQ(lmp->atom->line_flag, 0); + EXPECT_EQ(lmp->atom->tri_flag, 0); + EXPECT_EQ(lmp->atom->body_flag, 1); + 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, 0); + 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, 1); + EXPECT_EQ(lmp->atom->radius_flag, 1); + EXPECT_EQ(lmp->atom->omega_flag, 0); + EXPECT_EQ(lmp->atom->torque_flag, 1); + EXPECT_EQ(lmp->atom->angmom_flag, 1); + EXPECT_EQ(lmp->atom->vfrac_flag, 0); + EXPECT_EQ(lmp->atom->spin_flag, 0); + EXPECT_EQ(lmp->atom->eradius_flag, 0); + EXPECT_EQ(lmp->atom->ervel_flag, 0); + EXPECT_EQ(lmp->atom->erforce_flag, 0); + EXPECT_EQ(lmp->atom->cs_flag, 0); + EXPECT_EQ(lmp->atom->csforce_flag, 0); + EXPECT_EQ(lmp->atom->vforce_flag, 0); + EXPECT_EQ(lmp->atom->ervelforce_flag, 0); + EXPECT_EQ(lmp->atom->etag_flag, 0); + EXPECT_EQ(lmp->atom->rho_flag, 0); + EXPECT_EQ(lmp->atom->esph_flag, 0); + EXPECT_EQ(lmp->atom->cv_flag, 0); + EXPECT_EQ(lmp->atom->vest_flag, 0); + EXPECT_EQ(lmp->atom->dpd_flag, 0); + EXPECT_EQ(lmp->atom->edpd_flag, 0); + EXPECT_EQ(lmp->atom->tdpd_flag, 0); + EXPECT_EQ(lmp->atom->mesont_flag, 0); + EXPECT_EQ(lmp->atom->sp_flag, 0); + EXPECT_EQ(lmp->atom->x0_flag, 0); + EXPECT_EQ(lmp->atom->smd_flag, 0); + EXPECT_EQ(lmp->atom->damage_flag, 0); + EXPECT_EQ(lmp->atom->contact_radius_flag, 0); + EXPECT_EQ(lmp->atom->smd_data_9_flag, 0); + EXPECT_EQ(lmp->atom->smd_stress_flag, 0); + EXPECT_EQ(lmp->atom->eff_plastic_strain_flag, 0); + EXPECT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); + EXPECT_EQ(lmp->atom->pdscale, 1.0); + + EXPECT_NE(lmp->atom->tag, nullptr); + EXPECT_NE(lmp->atom->type, nullptr); + EXPECT_NE(lmp->atom->mask, nullptr); + EXPECT_NE(lmp->atom->image, nullptr); + EXPECT_NE(lmp->atom->x, nullptr); + EXPECT_NE(lmp->atom->v, nullptr); + EXPECT_NE(lmp->atom->f, nullptr); + EXPECT_EQ(lmp->atom->q, nullptr); + EXPECT_EQ(lmp->atom->mu, nullptr); + EXPECT_EQ(lmp->atom->omega, nullptr); + EXPECT_NE(lmp->atom->angmom, nullptr); + EXPECT_NE(lmp->atom->torque, nullptr); + EXPECT_NE(lmp->atom->radius, nullptr); + EXPECT_NE(lmp->atom->rmass, nullptr); + EXPECT_EQ(lmp->atom->ellipsoid, nullptr); + EXPECT_EQ(lmp->atom->line, nullptr); + EXPECT_EQ(lmp->atom->tri, nullptr); + EXPECT_NE(lmp->atom->body, nullptr); + EXPECT_EQ(lmp->atom->molecule, nullptr); + EXPECT_EQ(lmp->atom->molindex, nullptr); + EXPECT_EQ(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, 0); + EXPECT_EQ(lmp->atom->molecules, nullptr); + EXPECT_EQ(lmp->atom->nivector, 0); + EXPECT_EQ(lmp->atom->ndvector, 0); + EXPECT_EQ(lmp->atom->iname, nullptr); + EXPECT_EQ(lmp->atom->dname, nullptr); + EXPECT_EQ(lmp->atom->mass, nullptr); + EXPECT_EQ(lmp->atom->mass_setflag, nullptr); + EXPECT_EQ(lmp->atom->nextra_grow, 0); + EXPECT_EQ(lmp->atom->nextra_restart, 0); + EXPECT_EQ(lmp->atom->nextra_border, 0); + EXPECT_EQ(lmp->atom->nextra_grow_max, 0); + EXPECT_EQ(lmp->atom->nextra_restart_max, 0); + EXPECT_EQ(lmp->atom->nextra_border_max, 0); + EXPECT_EQ(lmp->atom->nextra_store, 0); + EXPECT_EQ(lmp->atom->extra_grow, nullptr); + EXPECT_EQ(lmp->atom->extra_restart, nullptr); + EXPECT_EQ(lmp->atom->extra_border, nullptr); + EXPECT_EQ(lmp->atom->extra, nullptr); + EXPECT_EQ(lmp->atom->sametag, nullptr); + EXPECT_EQ(lmp->atom->map_style, 0); + EXPECT_EQ(lmp->atom->map_user, 0); + EXPECT_EQ(lmp->atom->map_tag_max, -1); + + const char data_file[] = "\n4 atoms\n" + "4 bodies\n" + "3 atom types\n\n" + "-4.0 4.0 xlo xhi\n" + "-4.0 4.0 ylo yhi\n" + "-4.0 4.0 zlo zhi\n\n" + "Atoms # body\n\n" + "1 1 1 4.0 -2.0 2.0 0.1\n" + "2 1 1 4.0 -2.0 -2.0 0.1\n" + "3 2 1 2.4 2.0 -2.0 -0.1\n" + "4 2 1 2.4 2.0 2.0 -0.1\n\n" + "Bodies\n\n" + "1 1 12\n" + "2\n" + "2.0 2.0 0.0 0.0 0.0 0.0\n" + "-1.0 0.0 0.0\n" + "1.0 0.0 0.0\n" + "2 1 15\n" + "3\n" + "0.5 4.0 4.5 0.0 0.0 0.0\n" + "1.0 -0.5 0.0\n" + "1.0 0.5 0.0\n" + "-1.0 0.0 0.0\n" + "3 1 18\n" + "4\n" + "1.67188 1.46875 0.796875 0 0 0.546875\n" + "0.0 0.0 1.0\n" + "0.75 0.0 -0.25\n" + "0.5 0.5 -0.25\n" + "0.5 -0.5 -0.25\n" + "4 1 12\n" + "2\n" + "12.0 0.0 12.0 0.0 0.0 0.0\n" + "0.0 1.0 0.0\n" + "0.0 -3.0 0.0\n"; + FILE *fp = fopen("input_atom_styles.data", "w"); + fputs(data_file, fp); + fclose(fp); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("read_data input_atom_styles.data"); + lmp->input->one("create_atoms 3 single 2.0 2.0 -2.1"); + lmp->input->one("create_atoms 3 single 2.0 -2.0 2.1"); + lmp->input->one("set type 3 mass 4.4"); + lmp->input->one("pair_coeff * *"); + lmp->input->one("write_data input_check.data nocoeff"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("body")); + EXPECT_NE(lmp->atom->avec, nullptr); + EXPECT_EQ(lmp->atom->natoms, 6); + EXPECT_EQ(lmp->atom->nbodies, 4); + EXPECT_EQ(lmp->atom->nlocal, 6); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, 0); + EXPECT_EQ(lmp->atom->ntypes, 3); + EXPECT_EQ(lmp->atom->nextra_grow, 0); + EXPECT_EQ(lmp->atom->nextra_restart, 0); + EXPECT_EQ(lmp->atom->nextra_border, 0); + EXPECT_EQ(lmp->atom->nextra_grow_max, 0); + EXPECT_EQ(lmp->atom->nextra_restart_max, 0); + EXPECT_EQ(lmp->atom->nextra_border_max, 0); + EXPECT_EQ(lmp->atom->nextra_store, 0); + EXPECT_EQ(lmp->atom->extra_grow, nullptr); + EXPECT_EQ(lmp->atom->extra_restart, nullptr); + EXPECT_EQ(lmp->atom->extra_border, nullptr); + EXPECT_EQ(lmp->atom->extra, nullptr); + + EXPECT_EQ(lmp->atom->mass, nullptr); + EXPECT_NE(lmp->atom->rmass, nullptr); + EXPECT_NE(lmp->atom->body, nullptr); + EXPECT_NE(lmp->atom->angmom, nullptr); + EXPECT_NE(lmp->atom->torque, nullptr); + EXPECT_NE(lmp->atom->radius, nullptr); + EXPECT_EQ(lmp->atom->mass_setflag, nullptr); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("write_data test_atom_styles.data nocoeff"); + lmp->input->one("clear"); + lmp->input->one("atom_style body nparticle 2 4"); + lmp->input->one("pair_style zero 4.0"); + lmp->input->one("units real"); + lmp->input->one("atom_modify map array"); + lmp->input->one("read_data test_atom_styles.data"); + lmp->input->one("pair_coeff * *"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("tri")); + EXPECT_NE(lmp->atom->avec, nullptr); + EXPECT_EQ(lmp->atom->natoms, 6); + EXPECT_EQ(lmp->atom->nlocal, 6); + EXPECT_EQ(lmp->atom->ntris, 4); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, 0); + EXPECT_EQ(lmp->atom->ntypes, 3); + EXPECT_EQ(lmp->atom->tri_flag, 1); + EXPECT_NE(lmp->atom->tri, nullptr); + EXPECT_NE(lmp->atom->sametag, nullptr); + EXPECT_EQ(lmp->atom->tag_consecutive(), 1); + EXPECT_EQ(lmp->atom->map_style, 1); + EXPECT_EQ(lmp->atom->map_user, 1); + EXPECT_EQ(lmp->atom->map_tag_max, 6); + + auto x = lmp->atom->x; + auto v = lmp->atom->v; + auto type = lmp->atom->type; + auto tri = lmp->atom->tri; + auto rmass = lmp->atom->rmass; + auto radius = lmp->atom->radius; + auto avec = (AtomVecTri *)lmp->atom->avec; + auto bonus = avec->bonus; + EXPECT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); + EXPECT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); + EXPECT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1); + EXPECT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0); + EXPECT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0); + EXPECT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1); + EXPECT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0); + EXPECT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0); + EXPECT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1); + EXPECT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0); + EXPECT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0); + EXPECT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1); + EXPECT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0); + EXPECT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0); + EXPECT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1); + EXPECT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0); + EXPECT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0); + EXPECT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1); + EXPECT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0); + EXPECT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0); + EXPECT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0); + EXPECT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0); + EXPECT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0); + EXPECT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0); + EXPECT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0); + EXPECT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0); + EXPECT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0); + EXPECT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0); + EXPECT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0); + EXPECT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0); + EXPECT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0); + EXPECT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0); + EXPECT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0); + EXPECT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0); + EXPECT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0); + EXPECT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0); + EXPECT_EQ(type[GETIDX(1)], 1); + EXPECT_EQ(type[GETIDX(2)], 1); + EXPECT_EQ(type[GETIDX(3)], 2); + EXPECT_EQ(type[GETIDX(4)], 2); + EXPECT_EQ(type[GETIDX(5)], 3); + EXPECT_EQ(type[GETIDX(6)], 3); + EXPECT_EQ(tri[GETIDX(1)], 0); + EXPECT_EQ(tri[GETIDX(2)], 1); + EXPECT_EQ(tri[GETIDX(3)], 2); + EXPECT_EQ(tri[GETIDX(4)], 3); + EXPECT_EQ(tri[GETIDX(5)], -1); + EXPECT_EQ(tri[GETIDX(6)], -1); + EXPECT_DOUBLE_EQ(rmass[GETIDX(1)], 4); + EXPECT_DOUBLE_EQ(rmass[GETIDX(2)], 4); + EXPECT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4); + EXPECT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4); + EXPECT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4); + EXPECT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4); + EXPECT_DOUBLE_EQ(radius[GETIDX(1)], 0.5773502691896258); + EXPECT_DOUBLE_EQ(radius[GETIDX(2)], 0.5773502691896258); + EXPECT_DOUBLE_EQ(radius[GETIDX(3)], 0.8660254037844390); + EXPECT_DOUBLE_EQ(radius[GETIDX(4)], 0.8660254037844390); + EXPECT_DOUBLE_EQ(radius[GETIDX(5)], 0.5); + EXPECT_DOUBLE_EQ(radius[GETIDX(6)], 0.5); + + EXPECT_DOUBLE_EQ(bonus[0].inertia[0], 0.072258416330334363); + EXPECT_DOUBLE_EQ(bonus[0].inertia[1], 13.94589575227541); + EXPECT_DOUBLE_EQ(bonus[0].inertia[2], 14.017974903242481); + EXPECT_DOUBLE_EQ(bonus[1].inertia[0], 13.982119044342252); + EXPECT_DOUBLE_EQ(bonus[1].inertia[1], 0.10811427523057447); + EXPECT_DOUBLE_EQ(bonus[1].inertia[2], 13.945895752275419); + EXPECT_DOUBLE_EQ(bonus[2].inertia[0], 0.23541253382609079); + EXPECT_DOUBLE_EQ(bonus[2].inertia[1], 18.948744087979005); + EXPECT_DOUBLE_EQ(bonus[2].inertia[2], 19.15175691481879); + EXPECT_DOUBLE_EQ(bonus[3].inertia[0], 19.018309360029388); + EXPECT_DOUBLE_EQ(bonus[3].inertia[1], 0.36886008861549813); + EXPECT_DOUBLE_EQ(bonus[3].inertia[2], 18.948744087979012); + EXPECT_DOUBLE_EQ(bonus[0].quat[0], 0.92373678792937974); + EXPECT_DOUBLE_EQ(bonus[0].quat[1], 0.0067268233964605153); + EXPECT_DOUBLE_EQ(bonus[0].quat[2], 0.016239988275423625); + EXPECT_DOUBLE_EQ(bonus[0].quat[3], -0.38262430562330857); + EXPECT_DOUBLE_EQ(bonus[1].quat[0], 0.92420701665838023); + EXPECT_DOUBLE_EQ(bonus[1].quat[1], 0.023090752704586423); + EXPECT_DOUBLE_EQ(bonus[1].quat[2], 0.0095209086022933816); + EXPECT_DOUBLE_EQ(bonus[1].quat[3], -0.38107421822833848); + EXPECT_DOUBLE_EQ(bonus[2].quat[0], 0.90191325590647364); + EXPECT_DOUBLE_EQ(bonus[2].quat[1], 0.20096813128512517); + EXPECT_DOUBLE_EQ(bonus[2].quat[2], 0.10027584751231088); + EXPECT_DOUBLE_EQ(bonus[2].quat[3], 0.36892959143125964); + EXPECT_DOUBLE_EQ(bonus[3].quat[0], 0.8851587738551242); + EXPECT_DOUBLE_EQ(bonus[3].quat[1], 0.093233030525564045); + EXPECT_DOUBLE_EQ(bonus[3].quat[2], -0.26735735980719261); + EXPECT_DOUBLE_EQ(bonus[3].quat[3], 0.36921753647848277); + EXPECT_DOUBLE_EQ(bonus[0].c1[0], -0.14933690186163631); + EXPECT_DOUBLE_EQ(bonus[0].c1[1], -0.55767753582520529); + EXPECT_DOUBLE_EQ(bonus[0].c1[2], -0.0052525338293288905); + EXPECT_DOUBLE_EQ(bonus[1].c1[0], 0.18561232929671426); + EXPECT_DOUBLE_EQ(bonus[1].c1[1], -0.18681344121910506); + EXPECT_DOUBLE_EQ(bonus[1].c1[2], 0.51379191773154387); + EXPECT_DOUBLE_EQ(bonus[2].c1[0], -0.78775285695558617); + EXPECT_DOUBLE_EQ(bonus[2].c1[1], -0.28372571379613187); + EXPECT_DOUBLE_EQ(bonus[2].c1[2], -0.22123552085772166); + EXPECT_DOUBLE_EQ(bonus[3].c1[0], -0.69845793336676587); + EXPECT_DOUBLE_EQ(bonus[3].c1[1], -0.47901475403318056); + EXPECT_DOUBLE_EQ(bonus[3].c1[2], 0.18083523090249506); + EXPECT_DOUBLE_EQ(bonus[0].c2[0], 0.55733290519255385); + EXPECT_DOUBLE_EQ(bonus[0].c2[1], 0.14942924536134222); + EXPECT_DOUBLE_EQ(bonus[0].c2[2], 0.019602723119529659); + EXPECT_DOUBLE_EQ(bonus[1].c2[0], 0.2208094914375279); + EXPECT_DOUBLE_EQ(bonus[1].c2[1], -0.22223836695322471); + EXPECT_DOUBLE_EQ(bonus[1].c2[2], -0.48496042114630089); + EXPECT_DOUBLE_EQ(bonus[2].c2[0], 0.6304379562181005); + EXPECT_DOUBLE_EQ(bonus[2].c2[1], -0.56674478453558153); + EXPECT_DOUBLE_EQ(bonus[2].c2[2], 0.17705460333259249); + EXPECT_DOUBLE_EQ(bonus[3].c2[0], 0.22007613459534958); + EXPECT_DOUBLE_EQ(bonus[3].c2[1], 0.15093208974463554); + EXPECT_DOUBLE_EQ(bonus[3].c2[2], -0.8238847002262436); + EXPECT_DOUBLE_EQ(bonus[0].c3[0], -0.40799600333091751); + EXPECT_DOUBLE_EQ(bonus[0].c3[1], 0.40824829046386302); + EXPECT_DOUBLE_EQ(bonus[0].c3[2], -0.014350189290200811); + EXPECT_DOUBLE_EQ(bonus[1].c3[0], -0.40642182073424188); + EXPECT_DOUBLE_EQ(bonus[1].c3[1], 0.40905180817232945); + EXPECT_DOUBLE_EQ(bonus[1].c3[2], -0.028831496585242929); + EXPECT_DOUBLE_EQ(bonus[2].c3[0], 0.15731490073748589); + EXPECT_DOUBLE_EQ(bonus[2].c3[1], 0.85047049833171351); + EXPECT_DOUBLE_EQ(bonus[2].c3[2], 0.044180917525129149); + EXPECT_DOUBLE_EQ(bonus[3].c3[0], 0.47838179877141634); + EXPECT_DOUBLE_EQ(bonus[3].c3[1], 0.32808266428854471); + EXPECT_DOUBLE_EQ(bonus[3].c3[2], 0.64304946932374851); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("group two id 2:4:2"); + lmp->input->one("delete_atoms group two compress no"); + lmp->input->one("write_restart test_atom_styles.restart"); + lmp->input->one("clear"); + lmp->input->one("read_restart test_atom_styles.restart"); + lmp->input->one("replicate 1 1 2"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("tri")); + 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_EQ(lmp->atom->ntris, 4); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, 0); + EXPECT_EQ(lmp->atom->ntypes, 3); + EXPECT_EQ(lmp->atom->tag_consecutive(), 0); + EXPECT_EQ(lmp->atom->map_tag_max, 12); + + type = lmp->atom->type; + tri = lmp->atom->tri; + rmass = lmp->atom->rmass; + radius = lmp->atom->radius; + avec = (AtomVecTri *)lmp->atom->avec; + bonus = avec->bonus; + EXPECT_EQ(type[GETIDX(1)], 1); + EXPECT_EQ(type[GETIDX(3)], 2); + EXPECT_EQ(type[GETIDX(5)], 3); + EXPECT_EQ(type[GETIDX(6)], 3); + EXPECT_EQ(type[GETIDX(7)], 1); + EXPECT_EQ(type[GETIDX(9)], 2); + EXPECT_EQ(type[GETIDX(11)], 3); + EXPECT_EQ(type[GETIDX(12)], 3); + EXPECT_EQ(tri[GETIDX(1)], 0); + EXPECT_EQ(tri[GETIDX(3)], 1); + EXPECT_EQ(tri[GETIDX(5)], -1); + EXPECT_EQ(tri[GETIDX(6)], -1); + EXPECT_EQ(tri[GETIDX(7)], 2); + EXPECT_EQ(tri[GETIDX(9)], 3); + EXPECT_EQ(tri[GETIDX(11)], -1); + EXPECT_EQ(tri[GETIDX(12)], -1); + EXPECT_DOUBLE_EQ(rmass[GETIDX(1)], 4); + EXPECT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4); + EXPECT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4); + EXPECT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4); + EXPECT_DOUBLE_EQ(rmass[GETIDX(7)], 4); + EXPECT_DOUBLE_EQ(rmass[GETIDX(9)], 2.4); + EXPECT_DOUBLE_EQ(rmass[GETIDX(11)], 4.4); + EXPECT_DOUBLE_EQ(rmass[GETIDX(12)], 4.4); + EXPECT_DOUBLE_EQ(radius[GETIDX(1)], 0.5773502691896258); + EXPECT_DOUBLE_EQ(radius[GETIDX(3)], 0.8660254037844390); + EXPECT_DOUBLE_EQ(radius[GETIDX(5)], 0.5); + EXPECT_DOUBLE_EQ(radius[GETIDX(6)], 0.5); + EXPECT_DOUBLE_EQ(radius[GETIDX(7)], 0.5773502691896258); + EXPECT_DOUBLE_EQ(radius[GETIDX(9)], 0.8660254037844390); + EXPECT_DOUBLE_EQ(radius[GETIDX(11)], 0.5); + EXPECT_DOUBLE_EQ(radius[GETIDX(12)], 0.5); + + EXPECT_DOUBLE_EQ(bonus[0].inertia[0], 0.072258416330334363); + EXPECT_DOUBLE_EQ(bonus[0].inertia[1], 13.94589575227541); + EXPECT_DOUBLE_EQ(bonus[0].inertia[2], 14.017974903242481); + EXPECT_DOUBLE_EQ(bonus[1].inertia[0], 0.23541253382609079); + EXPECT_DOUBLE_EQ(bonus[1].inertia[1], 18.948744087979005); + EXPECT_DOUBLE_EQ(bonus[1].inertia[2], 19.15175691481879); + EXPECT_DOUBLE_EQ(bonus[2].inertia[0], 0.072258416330334363); + EXPECT_DOUBLE_EQ(bonus[2].inertia[1], 13.94589575227541); + EXPECT_DOUBLE_EQ(bonus[2].inertia[2], 14.017974903242481); + EXPECT_DOUBLE_EQ(bonus[3].inertia[0], 0.23541253382609079); + EXPECT_DOUBLE_EQ(bonus[3].inertia[1], 18.948744087979005); + EXPECT_DOUBLE_EQ(bonus[3].inertia[2], 19.15175691481879); + EXPECT_DOUBLE_EQ(bonus[0].quat[0], 0.92373678792937974); + EXPECT_DOUBLE_EQ(bonus[0].quat[1], 0.0067268233964605153); + EXPECT_DOUBLE_EQ(bonus[0].quat[2], 0.016239988275423625); + EXPECT_DOUBLE_EQ(bonus[0].quat[3], -0.38262430562330857); + EXPECT_DOUBLE_EQ(bonus[1].quat[0], 0.90191325590647364); + EXPECT_DOUBLE_EQ(bonus[1].quat[1], 0.20096813128512517); + EXPECT_DOUBLE_EQ(bonus[1].quat[2], 0.10027584751231088); + EXPECT_DOUBLE_EQ(bonus[1].quat[3], 0.36892959143125964); + EXPECT_DOUBLE_EQ(bonus[2].quat[0], 0.92373678792937974); + EXPECT_DOUBLE_EQ(bonus[2].quat[1], 0.0067268233964605153); + EXPECT_DOUBLE_EQ(bonus[2].quat[2], 0.016239988275423625); + EXPECT_DOUBLE_EQ(bonus[2].quat[3], -0.38262430562330857); + EXPECT_DOUBLE_EQ(bonus[3].quat[0], 0.90191325590647364); + EXPECT_DOUBLE_EQ(bonus[3].quat[1], 0.20096813128512517); + EXPECT_DOUBLE_EQ(bonus[3].quat[2], 0.10027584751231088); + EXPECT_DOUBLE_EQ(bonus[3].quat[3], 0.36892959143125964); + EXPECT_DOUBLE_EQ(bonus[0].c1[0], -0.14933690186163631); + EXPECT_DOUBLE_EQ(bonus[0].c1[1], -0.55767753582520529); + EXPECT_DOUBLE_EQ(bonus[0].c1[2], -0.0052525338293288905); + EXPECT_DOUBLE_EQ(bonus[1].c1[0], -0.78775285695558617); + EXPECT_DOUBLE_EQ(bonus[1].c1[1], -0.28372571379613187); + EXPECT_DOUBLE_EQ(bonus[1].c1[2], -0.22123552085772166); + EXPECT_DOUBLE_EQ(bonus[2].c1[0], -0.14933690186163631); + EXPECT_DOUBLE_EQ(bonus[2].c1[1], -0.55767753582520529); + EXPECT_DOUBLE_EQ(bonus[2].c1[2], -0.0052525338293288905); + EXPECT_DOUBLE_EQ(bonus[3].c1[0], -0.78775285695558617); + EXPECT_DOUBLE_EQ(bonus[3].c1[1], -0.28372571379613187); + EXPECT_DOUBLE_EQ(bonus[3].c1[2], -0.22123552085772166); + EXPECT_DOUBLE_EQ(bonus[0].c2[0], 0.55733290519255385); + EXPECT_DOUBLE_EQ(bonus[0].c2[1], 0.14942924536134222); + EXPECT_DOUBLE_EQ(bonus[0].c2[2], 0.019602723119529659); + EXPECT_DOUBLE_EQ(bonus[1].c2[0], 0.6304379562181005); + EXPECT_DOUBLE_EQ(bonus[1].c2[1], -0.56674478453558153); + EXPECT_DOUBLE_EQ(bonus[1].c2[2], 0.17705460333259249); + EXPECT_DOUBLE_EQ(bonus[2].c2[0], 0.55733290519255385); + EXPECT_DOUBLE_EQ(bonus[2].c2[1], 0.14942924536134222); + EXPECT_DOUBLE_EQ(bonus[2].c2[2], 0.019602723119529659); + EXPECT_DOUBLE_EQ(bonus[3].c2[0], 0.6304379562181005); + EXPECT_DOUBLE_EQ(bonus[3].c2[1], -0.56674478453558153); + EXPECT_DOUBLE_EQ(bonus[3].c2[2], 0.17705460333259249); + EXPECT_DOUBLE_EQ(bonus[0].c3[0], -0.40799600333091751); + EXPECT_DOUBLE_EQ(bonus[0].c3[1], 0.40824829046386302); + EXPECT_DOUBLE_EQ(bonus[0].c3[2], -0.014350189290200811); + EXPECT_DOUBLE_EQ(bonus[1].c3[0], 0.15731490073748589); + EXPECT_DOUBLE_EQ(bonus[1].c3[1], 0.85047049833171351); + EXPECT_DOUBLE_EQ(bonus[1].c3[2], 0.044180917525129149); + EXPECT_DOUBLE_EQ(bonus[2].c3[0], -0.40799600333091751); + EXPECT_DOUBLE_EQ(bonus[2].c3[1], 0.40824829046386302); + EXPECT_DOUBLE_EQ(bonus[2].c3[2], -0.014350189290200811); + EXPECT_DOUBLE_EQ(bonus[3].c3[0], 0.15731490073748589); + EXPECT_DOUBLE_EQ(bonus[3].c3[1], 0.85047049833171351); + EXPECT_DOUBLE_EQ(bonus[3].c3[2], 0.044180917525129149); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("reset_atom_ids"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_EQ(lmp->atom->ntris, 4); + EXPECT_EQ(lmp->atom->tag_consecutive(), 1); + EXPECT_EQ(lmp->atom->map_tag_max, 8); + + tri = lmp->atom->tri; + rmass = lmp->atom->rmass; + avec = (AtomVecTri *)lmp->atom->avec; + bonus = avec->bonus; + EXPECT_EQ(type[GETIDX(1)], 1); + EXPECT_EQ(type[GETIDX(2)], 3); + EXPECT_EQ(type[GETIDX(3)], 2); + EXPECT_EQ(type[GETIDX(4)], 3); + EXPECT_EQ(type[GETIDX(5)], 1); + EXPECT_EQ(type[GETIDX(6)], 3); + EXPECT_EQ(type[GETIDX(7)], 2); + EXPECT_EQ(type[GETIDX(8)], 3); + EXPECT_EQ(tri[GETIDX(1)], 0); + EXPECT_EQ(tri[GETIDX(2)], -1); + EXPECT_EQ(tri[GETIDX(3)], 1); + EXPECT_EQ(tri[GETIDX(4)], -1); + EXPECT_EQ(tri[GETIDX(5)], 2); + EXPECT_EQ(tri[GETIDX(6)], -1); + EXPECT_EQ(tri[GETIDX(7)], 3); + EXPECT_EQ(tri[GETIDX(8)], -1); + EXPECT_DOUBLE_EQ(bonus[0].inertia[0], 0.072258416330334363); + EXPECT_DOUBLE_EQ(bonus[0].inertia[1], 13.94589575227541); + EXPECT_DOUBLE_EQ(bonus[0].inertia[2], 14.017974903242481); + EXPECT_DOUBLE_EQ(bonus[1].inertia[0], 0.23541253382609079); + EXPECT_DOUBLE_EQ(bonus[1].inertia[1], 18.948744087979005); + EXPECT_DOUBLE_EQ(bonus[1].inertia[2], 19.15175691481879); + EXPECT_DOUBLE_EQ(bonus[2].inertia[0], 0.072258416330334363); + EXPECT_DOUBLE_EQ(bonus[2].inertia[1], 13.94589575227541); + EXPECT_DOUBLE_EQ(bonus[2].inertia[2], 14.017974903242481); + EXPECT_DOUBLE_EQ(bonus[3].inertia[0], 0.23541253382609079); + EXPECT_DOUBLE_EQ(bonus[3].inertia[1], 18.948744087979005); + ASSERT_DOUBLE_EQ(bonus[3].inertia[2], 19.15175691481879); +} + TEST_F(AtomStyleTest, bond) { if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();