/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. 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 "input.h" #include "lammps.h" #include "math_const.h" #include "utils.h" #include "gmock/gmock.h" #include "gtest/gtest.h" #include #include #include #include #if !defined(_FORTIFY_SOURCE) || (_FORTIFY_SOURCE == 0) #if defined(__INTEL_COMPILER) #define _do_nothing #elif defined(__GNUC__) #if (__GNUC__ > 4) || ((__GNUC__ == 4) && (__GNUC_MINOR__ >= 9)) #pragma GCC optimize("no-var-tracking-assignments", "O0") #else #pragma GCC optimize("no-var-tracking-assignments") #endif #else #define _do_nothing #endif #endif #define GETIDX(i) lmp->atom->map(i) using LAMMPS_NS::utils::split_words; // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; namespace LAMMPS_NS { using ::testing::Eq; class AtomStyleTest : public ::testing::Test { protected: LAMMPS *lmp; void SetUp() override { const char *args[] = {"SimpleCommandsTest", "-log", "none", "-echo", "screen", "-nocite"}; char **argv = (char **)args; int argc = sizeof(args) / sizeof(char *); if (!verbose) ::testing::internal::CaptureStdout(); lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_NE(lmp, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units real"); lmp->input->one("dimension 3"); lmp->input->one("pair_style zero 4.0"); lmp->input->one("region box block -4 4 -4 4 -4 4"); if (!verbose) ::testing::internal::GetCapturedStdout(); } void TearDown() override { if (!verbose) ::testing::internal::CaptureStdout(); delete lmp; if (!verbose) ::testing::internal::GetCapturedStdout(); remove("test_atom_styles.data"); remove("test_atom_styles.restart"); } }; TEST_F(AtomStyleTest, atomic) { ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); 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, 0); 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, 0); ASSERT_EQ(lmp->atom->nangletypes, 0); ASSERT_EQ(lmp->atom->ndihedraltypes, 0); ASSERT_EQ(lmp->atom->nimpropertypes, 0); ASSERT_EQ(lmp->atom->bond_per_atom, 0); ASSERT_EQ(lmp->atom->angle_per_atom, 0); ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); ASSERT_EQ(lmp->atom->improper_per_atom, 0); ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); ASSERT_EQ(lmp->atom->sphere_flag, 0); ASSERT_EQ(lmp->atom->ellipsoid_flag, 0); ASSERT_EQ(lmp->atom->line_flag, 0); ASSERT_EQ(lmp->atom->tri_flag, 0); ASSERT_EQ(lmp->atom->body_flag, 0); ASSERT_EQ(lmp->atom->peri_flag, 0); ASSERT_EQ(lmp->atom->electron_flag, 0); ASSERT_EQ(lmp->atom->wavepacket_flag, 0); ASSERT_EQ(lmp->atom->sph_flag, 0); ASSERT_EQ(lmp->atom->molecule_flag, 0); ASSERT_EQ(lmp->atom->molindex_flag, 0); ASSERT_EQ(lmp->atom->molatom_flag, 0); ASSERT_EQ(lmp->atom->q_flag, 0); ASSERT_EQ(lmp->atom->mu_flag, 0); ASSERT_EQ(lmp->atom->rmass_flag, 0); ASSERT_EQ(lmp->atom->radius_flag, 0); ASSERT_EQ(lmp->atom->omega_flag, 0); ASSERT_EQ(lmp->atom->torque_flag, 0); ASSERT_EQ(lmp->atom->angmom_flag, 0); ASSERT_EQ(lmp->atom->vfrac_flag, 0); ASSERT_EQ(lmp->atom->spin_flag, 0); ASSERT_EQ(lmp->atom->eradius_flag, 0); ASSERT_EQ(lmp->atom->ervel_flag, 0); ASSERT_EQ(lmp->atom->erforce_flag, 0); ASSERT_EQ(lmp->atom->cs_flag, 0); ASSERT_EQ(lmp->atom->csforce_flag, 0); ASSERT_EQ(lmp->atom->vforce_flag, 0); ASSERT_EQ(lmp->atom->ervelforce_flag, 0); ASSERT_EQ(lmp->atom->etag_flag, 0); ASSERT_EQ(lmp->atom->rho_flag, 0); ASSERT_EQ(lmp->atom->esph_flag, 0); ASSERT_EQ(lmp->atom->cv_flag, 0); ASSERT_EQ(lmp->atom->vest_flag, 0); ASSERT_EQ(lmp->atom->dpd_flag, 0); ASSERT_EQ(lmp->atom->edpd_flag, 0); ASSERT_EQ(lmp->atom->tdpd_flag, 0); ASSERT_EQ(lmp->atom->mesont_flag, 0); ASSERT_EQ(lmp->atom->sp_flag, 0); ASSERT_EQ(lmp->atom->x0_flag, 0); ASSERT_EQ(lmp->atom->smd_flag, 0); ASSERT_EQ(lmp->atom->damage_flag, 0); ASSERT_EQ(lmp->atom->contact_radius_flag, 0); ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); ASSERT_EQ(lmp->atom->smd_stress_flag, 0); ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); ASSERT_EQ(lmp->atom->pdscale, 1.0); ASSERT_NE(lmp->atom->tag, nullptr); ASSERT_NE(lmp->atom->type, nullptr); ASSERT_NE(lmp->atom->mask, nullptr); ASSERT_NE(lmp->atom->image, nullptr); ASSERT_NE(lmp->atom->x, nullptr); ASSERT_NE(lmp->atom->v, nullptr); ASSERT_NE(lmp->atom->f, nullptr); ASSERT_EQ(lmp->atom->q, nullptr); ASSERT_EQ(lmp->atom->mu, nullptr); ASSERT_EQ(lmp->atom->omega, nullptr); ASSERT_EQ(lmp->atom->angmom, nullptr); ASSERT_EQ(lmp->atom->torque, nullptr); ASSERT_EQ(lmp->atom->radius, nullptr); ASSERT_EQ(lmp->atom->rmass, nullptr); ASSERT_EQ(lmp->atom->ellipsoid, nullptr); ASSERT_EQ(lmp->atom->line, nullptr); ASSERT_EQ(lmp->atom->tri, nullptr); ASSERT_EQ(lmp->atom->body, nullptr); ASSERT_EQ(lmp->atom->molecule, nullptr); ASSERT_EQ(lmp->atom->molindex, nullptr); ASSERT_EQ(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, 0); ASSERT_EQ(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, 0); ASSERT_EQ(lmp->atom->map_user, 0); ASSERT_EQ(lmp->atom->map_tag_max, -1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("atom_style charge"); lmp->input->one("atom_style atomic"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); 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, 0); ASSERT_EQ(lmp->atom->ntypes, 0); ASSERT_EQ(lmp->atom->molecule_flag, 0); 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->q, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("atom_modify map hash"); lmp->input->one("create_box 2 box"); lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1"); lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1"); lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1"); lmp->input->one("mass 1 4.0"); lmp->input->one("mass 2 2.4"); lmp->input->one("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 4); ASSERT_EQ(lmp->atom->nlocal, 4); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 0); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_NE(lmp->atom->mass, nullptr); ASSERT_NE(lmp->atom->mass_setflag, nullptr); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->map_style, 2); ASSERT_EQ(lmp->atom->map_user, 2); ASSERT_EQ(lmp->atom->map_tag_max, 4); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("pair_coeff * *"); lmp->input->one("write_data test_atom_styles.data nocoeff"); lmp->input->one("clear"); lmp->input->one("atom_style atomic"); lmp->input->one("pair_style zero 4.0"); lmp->input->one("atom_modify map array"); lmp->input->one("units real"); lmp->input->one("read_data test_atom_styles.data"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 4); ASSERT_EQ(lmp->atom->nlocal, 4); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 0); ASSERT_EQ(lmp->atom->ntypes, 2); auto x = lmp->atom->x; auto v = lmp->atom->v; auto tag = lmp->atom->tag; ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1); ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1); ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0); ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0); ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4); ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); ASSERT_EQ(lmp->atom->map_style, 1); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 4); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("pair_coeff * *"); 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"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 2); ASSERT_EQ(lmp->atom->nlocal, 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, 0); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); x = lmp->atom->x; v = lmp->atom->v; ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1); ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1); ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0); ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0); ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4); ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); ASSERT_EQ(lmp->atom->map_style, 1); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 3); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->map_tag_max, 2); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("replicate 2 2 2"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->map_tag_max, 16); x = lmp->atom->x; tag = lmp->atom->tag; ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1); ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 6.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], 0.1); ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 10.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 10.0); ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], 0.1); ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], 10.0); ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(7)][0], 6.0); ASSERT_DOUBLE_EQ(x[GETIDX(7)][1], 10.0); ASSERT_DOUBLE_EQ(x[GETIDX(7)][2], 0.1); ASSERT_DOUBLE_EQ(x[GETIDX(8)][0], 10.0); ASSERT_DOUBLE_EQ(x[GETIDX(8)][1], 10.0); ASSERT_DOUBLE_EQ(x[GETIDX(8)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(9)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(9)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(9)][2], 8.1); ASSERT_DOUBLE_EQ(x[GETIDX(10)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(10)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(10)][2], 7.9); ASSERT_DOUBLE_EQ(x[GETIDX(11)][0], 6.0); ASSERT_DOUBLE_EQ(x[GETIDX(11)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(11)][2], 8.1); ASSERT_DOUBLE_EQ(x[GETIDX(12)][0], 10.0); ASSERT_DOUBLE_EQ(x[GETIDX(12)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(12)][2], 7.9); ASSERT_DOUBLE_EQ(x[GETIDX(13)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(13)][1], 10.0); ASSERT_DOUBLE_EQ(x[GETIDX(13)][2], 8.1); ASSERT_DOUBLE_EQ(x[GETIDX(14)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(14)][1], 10.0); ASSERT_DOUBLE_EQ(x[GETIDX(14)][2], 7.9); ASSERT_DOUBLE_EQ(x[GETIDX(15)][0], 6.0); ASSERT_DOUBLE_EQ(x[GETIDX(15)][1], 10.0); ASSERT_DOUBLE_EQ(x[GETIDX(15)][2], 8.1); ASSERT_DOUBLE_EQ(x[GETIDX(16)][0], 10.0); ASSERT_DOUBLE_EQ(x[GETIDX(16)][1], 10.0); ASSERT_DOUBLE_EQ(x[GETIDX(16)][2], 7.9); } TEST_F(AtomStyleTest, charge) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("atom_style charge"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge")); 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, 0); 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, 0); ASSERT_EQ(lmp->atom->nangletypes, 0); ASSERT_EQ(lmp->atom->ndihedraltypes, 0); ASSERT_EQ(lmp->atom->nimpropertypes, 0); ASSERT_EQ(lmp->atom->bond_per_atom, 0); ASSERT_EQ(lmp->atom->angle_per_atom, 0); ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); ASSERT_EQ(lmp->atom->improper_per_atom, 0); ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); ASSERT_EQ(lmp->atom->sphere_flag, 0); ASSERT_EQ(lmp->atom->ellipsoid_flag, 0); ASSERT_EQ(lmp->atom->line_flag, 0); ASSERT_EQ(lmp->atom->tri_flag, 0); ASSERT_EQ(lmp->atom->body_flag, 0); ASSERT_EQ(lmp->atom->peri_flag, 0); ASSERT_EQ(lmp->atom->electron_flag, 0); ASSERT_EQ(lmp->atom->wavepacket_flag, 0); ASSERT_EQ(lmp->atom->sph_flag, 0); ASSERT_EQ(lmp->atom->molecule_flag, 0); ASSERT_EQ(lmp->atom->molindex_flag, 0); ASSERT_EQ(lmp->atom->molatom_flag, 0); ASSERT_EQ(lmp->atom->q_flag, 1); ASSERT_EQ(lmp->atom->mu_flag, 0); ASSERT_EQ(lmp->atom->rmass_flag, 0); ASSERT_EQ(lmp->atom->radius_flag, 0); ASSERT_EQ(lmp->atom->omega_flag, 0); ASSERT_EQ(lmp->atom->torque_flag, 0); ASSERT_EQ(lmp->atom->angmom_flag, 0); ASSERT_EQ(lmp->atom->vfrac_flag, 0); ASSERT_EQ(lmp->atom->spin_flag, 0); ASSERT_EQ(lmp->atom->eradius_flag, 0); ASSERT_EQ(lmp->atom->ervel_flag, 0); ASSERT_EQ(lmp->atom->erforce_flag, 0); ASSERT_EQ(lmp->atom->cs_flag, 0); ASSERT_EQ(lmp->atom->csforce_flag, 0); ASSERT_EQ(lmp->atom->vforce_flag, 0); ASSERT_EQ(lmp->atom->ervelforce_flag, 0); ASSERT_EQ(lmp->atom->etag_flag, 0); ASSERT_EQ(lmp->atom->rho_flag, 0); ASSERT_EQ(lmp->atom->esph_flag, 0); ASSERT_EQ(lmp->atom->cv_flag, 0); ASSERT_EQ(lmp->atom->vest_flag, 0); ASSERT_EQ(lmp->atom->dpd_flag, 0); ASSERT_EQ(lmp->atom->edpd_flag, 0); ASSERT_EQ(lmp->atom->tdpd_flag, 0); ASSERT_EQ(lmp->atom->mesont_flag, 0); ASSERT_EQ(lmp->atom->sp_flag, 0); ASSERT_EQ(lmp->atom->x0_flag, 0); ASSERT_EQ(lmp->atom->smd_flag, 0); ASSERT_EQ(lmp->atom->damage_flag, 0); ASSERT_EQ(lmp->atom->contact_radius_flag, 0); ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); ASSERT_EQ(lmp->atom->smd_stress_flag, 0); ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); ASSERT_EQ(lmp->atom->pdscale, 1.0); ASSERT_NE(lmp->atom->tag, nullptr); ASSERT_NE(lmp->atom->type, nullptr); ASSERT_NE(lmp->atom->mask, nullptr); ASSERT_NE(lmp->atom->image, nullptr); ASSERT_NE(lmp->atom->x, nullptr); ASSERT_NE(lmp->atom->v, nullptr); ASSERT_NE(lmp->atom->f, nullptr); ASSERT_NE(lmp->atom->q, nullptr); ASSERT_EQ(lmp->atom->mu, nullptr); ASSERT_EQ(lmp->atom->omega, nullptr); ASSERT_EQ(lmp->atom->angmom, nullptr); ASSERT_EQ(lmp->atom->torque, nullptr); ASSERT_EQ(lmp->atom->radius, nullptr); ASSERT_EQ(lmp->atom->rmass, nullptr); ASSERT_EQ(lmp->atom->ellipsoid, nullptr); ASSERT_EQ(lmp->atom->line, nullptr); ASSERT_EQ(lmp->atom->tri, nullptr); ASSERT_EQ(lmp->atom->body, nullptr); ASSERT_EQ(lmp->atom->molecule, nullptr); ASSERT_EQ(lmp->atom->molindex, nullptr); ASSERT_EQ(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, 0); ASSERT_EQ(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, 0); 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 2 box"); lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1"); lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1"); lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1"); lmp->input->one("mass 1 4.0"); lmp->input->one("mass 2 2.4"); lmp->input->one("set atom 1 charge -0.5"); lmp->input->one("set atom 2 charge 0.5"); lmp->input->one("set atom 3 charge -1.0"); lmp->input->one("set atom 4 charge 1.0"); lmp->input->one("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 4); ASSERT_EQ(lmp->atom->nlocal, 4); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 0); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_NE(lmp->atom->mass, nullptr); ASSERT_NE(lmp->atom->mass_setflag, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("pair_coeff * *"); lmp->input->one("write_data test_atom_styles.data nocoeff"); lmp->input->one("clear"); lmp->input->one("atom_style charge"); 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"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 4); ASSERT_EQ(lmp->atom->nlocal, 4); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 0); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_EQ(lmp->atom->q_flag, 1); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_style, 1); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 4); auto x = lmp->atom->x; auto v = lmp->atom->v; auto q = lmp->atom->q; ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1); ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1); ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0); ASSERT_DOUBLE_EQ(q[GETIDX(1)], -0.5); ASSERT_DOUBLE_EQ(q[GETIDX(2)], 0.5); ASSERT_DOUBLE_EQ(q[GETIDX(3)], -1.0); ASSERT_DOUBLE_EQ(q[GETIDX(4)], 1.0); ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0); ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4); ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("pair_coeff * *"); 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"); EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); lmp->input->one("read_restart test_atom_styles.restart"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 2); ASSERT_EQ(lmp->atom->nlocal, 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, 0); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); ASSERT_EQ(lmp->atom->map_tag_max, 3); x = lmp->atom->x; v = lmp->atom->v; q = lmp->atom->q; ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1); ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1); ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0); ASSERT_DOUBLE_EQ(q[GETIDX(1)], -0.5); ASSERT_DOUBLE_EQ(q[GETIDX(3)], -1.0); ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0); ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4); ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("reset_atom_ids"); lmp->input->one("replicate 2 2 2"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->map_tag_max, 16); q = lmp->atom->q; ASSERT_DOUBLE_EQ(q[GETIDX(1)], -0.5); ASSERT_DOUBLE_EQ(q[GETIDX(2)], -1.0); ASSERT_DOUBLE_EQ(q[GETIDX(3)], -0.5); ASSERT_DOUBLE_EQ(q[GETIDX(4)], -1.0); ASSERT_DOUBLE_EQ(q[GETIDX(5)], -0.5); ASSERT_DOUBLE_EQ(q[GETIDX(6)], -1.0); ASSERT_DOUBLE_EQ(q[GETIDX(7)], -0.5); ASSERT_DOUBLE_EQ(q[GETIDX(8)], -1.0); ASSERT_DOUBLE_EQ(q[GETIDX(9)], -0.5); ASSERT_DOUBLE_EQ(q[GETIDX(10)], -1.0); ASSERT_DOUBLE_EQ(q[GETIDX(11)], -0.5); ASSERT_DOUBLE_EQ(q[GETIDX(12)], -1.0); ASSERT_DOUBLE_EQ(q[GETIDX(13)], -0.5); ASSERT_DOUBLE_EQ(q[GETIDX(14)], -1.0); ASSERT_DOUBLE_EQ(q[GETIDX(15)], -0.5); ASSERT_DOUBLE_EQ(q[GETIDX(16)], -1.0); } TEST_F(AtomStyleTest, sphere) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("atom_style sphere"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere")); 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, 0); 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, 0); ASSERT_EQ(lmp->atom->nangletypes, 0); ASSERT_EQ(lmp->atom->ndihedraltypes, 0); ASSERT_EQ(lmp->atom->nimpropertypes, 0); ASSERT_EQ(lmp->atom->bond_per_atom, 0); ASSERT_EQ(lmp->atom->angle_per_atom, 0); ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); ASSERT_EQ(lmp->atom->improper_per_atom, 0); ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); ASSERT_EQ(lmp->atom->sphere_flag, 1); 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, 0); 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, 1); ASSERT_EQ(lmp->atom->radius_flag, 1); ASSERT_EQ(lmp->atom->omega_flag, 1); ASSERT_EQ(lmp->atom->torque_flag, 1); ASSERT_EQ(lmp->atom->angmom_flag, 0); ASSERT_EQ(lmp->atom->vfrac_flag, 0); ASSERT_EQ(lmp->atom->spin_flag, 0); ASSERT_EQ(lmp->atom->eradius_flag, 0); ASSERT_EQ(lmp->atom->ervel_flag, 0); ASSERT_EQ(lmp->atom->erforce_flag, 0); ASSERT_EQ(lmp->atom->cs_flag, 0); ASSERT_EQ(lmp->atom->csforce_flag, 0); ASSERT_EQ(lmp->atom->vforce_flag, 0); ASSERT_EQ(lmp->atom->ervelforce_flag, 0); ASSERT_EQ(lmp->atom->etag_flag, 0); ASSERT_EQ(lmp->atom->rho_flag, 0); ASSERT_EQ(lmp->atom->esph_flag, 0); ASSERT_EQ(lmp->atom->cv_flag, 0); ASSERT_EQ(lmp->atom->vest_flag, 0); ASSERT_EQ(lmp->atom->dpd_flag, 0); ASSERT_EQ(lmp->atom->edpd_flag, 0); ASSERT_EQ(lmp->atom->tdpd_flag, 0); ASSERT_EQ(lmp->atom->mesont_flag, 0); ASSERT_EQ(lmp->atom->sp_flag, 0); ASSERT_EQ(lmp->atom->x0_flag, 0); ASSERT_EQ(lmp->atom->smd_flag, 0); ASSERT_EQ(lmp->atom->damage_flag, 0); ASSERT_EQ(lmp->atom->contact_radius_flag, 0); ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); ASSERT_EQ(lmp->atom->smd_stress_flag, 0); ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); ASSERT_EQ(lmp->atom->pdscale, 1.0); ASSERT_NE(lmp->atom->tag, nullptr); ASSERT_NE(lmp->atom->type, nullptr); ASSERT_NE(lmp->atom->mask, nullptr); ASSERT_NE(lmp->atom->image, nullptr); ASSERT_NE(lmp->atom->x, nullptr); ASSERT_NE(lmp->atom->v, nullptr); ASSERT_NE(lmp->atom->f, nullptr); ASSERT_EQ(lmp->atom->q, nullptr); ASSERT_EQ(lmp->atom->mu, nullptr); ASSERT_NE(lmp->atom->omega, nullptr); ASSERT_EQ(lmp->atom->angmom, nullptr); ASSERT_NE(lmp->atom->torque, nullptr); ASSERT_NE(lmp->atom->radius, nullptr); ASSERT_NE(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_EQ(lmp->atom->molecule, nullptr); ASSERT_EQ(lmp->atom->molindex, nullptr); ASSERT_EQ(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, 0); ASSERT_EQ(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, 0); 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 2 box"); lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1"); lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1"); lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1"); lmp->input->one("set atom 1 mass 4.0"); lmp->input->one("set atom 2 mass 4.0"); lmp->input->one("set atom 3 mass 2.4"); lmp->input->one("set atom 4 mass 2.4"); lmp->input->one("set atom 1 omega -0.5 0.1 0.1"); lmp->input->one("set atom 2 omega 0.5 -0.1 -0.1"); lmp->input->one("set atom 3 omega -1.0 0.0 0.0"); lmp->input->one("set atom 4 omega 0.0 1.0 0.0"); lmp->input->one("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 4); ASSERT_EQ(lmp->atom->nlocal, 4); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 0); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_EQ(lmp->atom->mass, nullptr); ASSERT_EQ(lmp->atom->mass_setflag, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("pair_coeff * *"); lmp->input->one("write_data test_atom_styles.data nocoeff"); lmp->input->one("clear"); lmp->input->one("atom_style sphere"); 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"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 4); ASSERT_EQ(lmp->atom->nlocal, 4); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 0); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_EQ(lmp->atom->radius_flag, 1); ASSERT_EQ(lmp->atom->omega_flag, 1); ASSERT_EQ(lmp->atom->rmass_flag, 1); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_style, 1); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 4); auto x = lmp->atom->x; auto v = lmp->atom->v; auto rmass = lmp->atom->rmass; auto omega = lmp->atom->omega; ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1); ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1); ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0); ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4.0); ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4.0); ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4); ASSERT_DOUBLE_EQ(omega[GETIDX(1)][0], -0.5); ASSERT_DOUBLE_EQ(omega[GETIDX(1)][1], 0.1); ASSERT_DOUBLE_EQ(omega[GETIDX(1)][2], 0.1); ASSERT_DOUBLE_EQ(omega[GETIDX(2)][0], 0.5); ASSERT_DOUBLE_EQ(omega[GETIDX(2)][1], -0.1); ASSERT_DOUBLE_EQ(omega[GETIDX(2)][2], -0.1); ASSERT_DOUBLE_EQ(omega[GETIDX(3)][0], -1.0); ASSERT_DOUBLE_EQ(omega[GETIDX(3)][1], 0.0); ASSERT_DOUBLE_EQ(omega[GETIDX(3)][2], 0.0); ASSERT_DOUBLE_EQ(omega[GETIDX(4)][0], 0.0); ASSERT_DOUBLE_EQ(omega[GETIDX(4)][1], 1.0); ASSERT_DOUBLE_EQ(omega[GETIDX(4)][2], 0.0); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("pair_coeff * *"); 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"); EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); lmp->input->one("read_restart test_atom_styles.restart"); lmp->input->one("replicate 1 1 2"); lmp->input->one("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 4); ASSERT_EQ(lmp->atom->nlocal, 4); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 0); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_tag_max, 4); rmass = lmp->atom->rmass; omega = lmp->atom->omega; ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4.0); ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 4.0); ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4); ASSERT_DOUBLE_EQ(omega[GETIDX(1)][0], -0.5); ASSERT_DOUBLE_EQ(omega[GETIDX(1)][1], 0.1); ASSERT_DOUBLE_EQ(omega[GETIDX(1)][2], 0.1); ASSERT_DOUBLE_EQ(omega[GETIDX(2)][0], -1.0); ASSERT_DOUBLE_EQ(omega[GETIDX(2)][1], 0.0); ASSERT_DOUBLE_EQ(omega[GETIDX(2)][2], 0.0); ASSERT_DOUBLE_EQ(omega[GETIDX(3)][0], -0.5); ASSERT_DOUBLE_EQ(omega[GETIDX(3)][1], 0.1); ASSERT_DOUBLE_EQ(omega[GETIDX(3)][2], 0.1); ASSERT_DOUBLE_EQ(omega[GETIDX(4)][0], -1.0); ASSERT_DOUBLE_EQ(omega[GETIDX(4)][1], 0.0); ASSERT_DOUBLE_EQ(omega[GETIDX(4)][2], 0.0); } TEST_F(AtomStyleTest, ellipsoid) { if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP(); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("atom_style ellipsoid"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid")); 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, 0); 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, 0); ASSERT_EQ(lmp->atom->nangletypes, 0); ASSERT_EQ(lmp->atom->ndihedraltypes, 0); ASSERT_EQ(lmp->atom->nimpropertypes, 0); ASSERT_EQ(lmp->atom->bond_per_atom, 0); ASSERT_EQ(lmp->atom->angle_per_atom, 0); ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); ASSERT_EQ(lmp->atom->improper_per_atom, 0); ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); ASSERT_EQ(lmp->atom->sphere_flag, 0); ASSERT_EQ(lmp->atom->ellipsoid_flag, 1); 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, 0); 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, 1); ASSERT_EQ(lmp->atom->radius_flag, 0); ASSERT_EQ(lmp->atom->omega_flag, 0); ASSERT_EQ(lmp->atom->torque_flag, 1); ASSERT_EQ(lmp->atom->angmom_flag, 1); ASSERT_EQ(lmp->atom->vfrac_flag, 0); ASSERT_EQ(lmp->atom->spin_flag, 0); ASSERT_EQ(lmp->atom->eradius_flag, 0); ASSERT_EQ(lmp->atom->ervel_flag, 0); ASSERT_EQ(lmp->atom->erforce_flag, 0); ASSERT_EQ(lmp->atom->cs_flag, 0); ASSERT_EQ(lmp->atom->csforce_flag, 0); ASSERT_EQ(lmp->atom->vforce_flag, 0); ASSERT_EQ(lmp->atom->ervelforce_flag, 0); ASSERT_EQ(lmp->atom->etag_flag, 0); ASSERT_EQ(lmp->atom->rho_flag, 0); ASSERT_EQ(lmp->atom->esph_flag, 0); ASSERT_EQ(lmp->atom->cv_flag, 0); ASSERT_EQ(lmp->atom->vest_flag, 0); ASSERT_EQ(lmp->atom->dpd_flag, 0); ASSERT_EQ(lmp->atom->edpd_flag, 0); ASSERT_EQ(lmp->atom->tdpd_flag, 0); ASSERT_EQ(lmp->atom->mesont_flag, 0); ASSERT_EQ(lmp->atom->sp_flag, 0); ASSERT_EQ(lmp->atom->x0_flag, 0); ASSERT_EQ(lmp->atom->smd_flag, 0); ASSERT_EQ(lmp->atom->damage_flag, 0); ASSERT_EQ(lmp->atom->contact_radius_flag, 0); ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); ASSERT_EQ(lmp->atom->smd_stress_flag, 0); ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); ASSERT_EQ(lmp->atom->pdscale, 1.0); ASSERT_NE(lmp->atom->tag, nullptr); ASSERT_NE(lmp->atom->type, nullptr); ASSERT_NE(lmp->atom->mask, nullptr); ASSERT_NE(lmp->atom->image, nullptr); ASSERT_NE(lmp->atom->x, nullptr); ASSERT_NE(lmp->atom->v, nullptr); ASSERT_NE(lmp->atom->f, nullptr); ASSERT_EQ(lmp->atom->q, nullptr); ASSERT_EQ(lmp->atom->mu, nullptr); ASSERT_EQ(lmp->atom->omega, nullptr); ASSERT_NE(lmp->atom->angmom, nullptr); ASSERT_NE(lmp->atom->torque, nullptr); ASSERT_EQ(lmp->atom->radius, nullptr); ASSERT_NE(lmp->atom->rmass, nullptr); ASSERT_NE(lmp->atom->ellipsoid, nullptr); ASSERT_EQ(lmp->atom->line, nullptr); ASSERT_EQ(lmp->atom->tri, nullptr); ASSERT_EQ(lmp->atom->body, nullptr); ASSERT_EQ(lmp->atom->molecule, nullptr); ASSERT_EQ(lmp->atom->molindex, nullptr); ASSERT_EQ(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, 0); ASSERT_EQ(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, 0); 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 3 box"); lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1"); lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1"); lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1"); 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 1 mass 4.0"); lmp->input->one("set type 2 mass 2.4"); lmp->input->one("set type 3 mass 4.4"); lmp->input->one("set type 1 shape 1.0 1.0 1.0"); lmp->input->one("set type 2 shape 3.0 0.8 1.1"); lmp->input->one("set atom 1 quat 1.0 0.0 0.0 0.0"); lmp->input->one("set atom 2 quat 0.0 1.0 0.0 90.0"); lmp->input->one("set atom 3 quat 1.0 0.0 1.0 30.0"); lmp->input->one("set atom 4 quat 1.0 1.0 1.0 60.0"); lmp->input->one("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 6); ASSERT_EQ(lmp->atom->nellipsoids, 4); ASSERT_EQ(lmp->atom->nlocal, 6); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 0); ASSERT_EQ(lmp->atom->ntypes, 3); 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->mass, nullptr); ASSERT_NE(lmp->atom->rmass, nullptr); ASSERT_NE(lmp->atom->ellipsoid, nullptr); ASSERT_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 ellipsoid"); 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(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 6); ASSERT_EQ(lmp->atom->nlocal, 6); ASSERT_EQ(lmp->atom->nellipsoids, 4); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 0); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->ellipsoid_flag, 1); ASSERT_NE(lmp->atom->ellipsoid, nullptr); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_style, 1); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); auto x = lmp->atom->x; auto v = lmp->atom->v; auto type = lmp->atom->type; auto ellipsoid = lmp->atom->ellipsoid; auto rmass = lmp->atom->rmass; auto avec = (AtomVecEllipsoid *)lmp->atom->avec; auto bonus = avec->bonus; ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1); ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1); ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1); ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1); ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0); ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 1); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(4)], 2); ASSERT_EQ(type[GETIDX(5)], 3); ASSERT_EQ(type[GETIDX(6)], 3); ASSERT_EQ(ellipsoid[GETIDX(1)], 0); ASSERT_EQ(ellipsoid[GETIDX(2)], 1); ASSERT_EQ(ellipsoid[GETIDX(3)], 2); ASSERT_EQ(ellipsoid[GETIDX(4)], 3); ASSERT_EQ(ellipsoid[GETIDX(5)], -1); ASSERT_EQ(ellipsoid[GETIDX(6)], -1); ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4); ASSERT_DOUBLE_EQ(bonus[0].shape[0], 0.5); ASSERT_DOUBLE_EQ(bonus[0].shape[1], 0.5); ASSERT_DOUBLE_EQ(bonus[0].shape[2], 0.5); ASSERT_DOUBLE_EQ(bonus[1].shape[0], 0.5); ASSERT_DOUBLE_EQ(bonus[1].shape[1], 0.5); ASSERT_DOUBLE_EQ(bonus[1].shape[2], 0.5); ASSERT_DOUBLE_EQ(bonus[2].shape[0], 1.5); ASSERT_DOUBLE_EQ(bonus[2].shape[1], 0.4); ASSERT_DOUBLE_EQ(bonus[2].shape[2], 0.55); ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5); ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4); ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55); ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0); ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0); ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0); ASSERT_DOUBLE_EQ(bonus[1].quat[0], sqrt(0.5)); ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.0); ASSERT_DOUBLE_EQ(bonus[1].quat[2], sqrt(0.5)); ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.0); ASSERT_DOUBLE_EQ(bonus[2].quat[0], 0.9351131265310294); ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.25056280708573159); ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.25056280708573159); ASSERT_DOUBLE_EQ(bonus[3].quat[0], sqrt(0.5)); 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[3], sqrt(5.0 / 30.0)); 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(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 8); ASSERT_EQ(lmp->atom->nlocal, 8); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nellipsoids, 4); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 0); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); ASSERT_EQ(lmp->atom->map_tag_max, 12); type = lmp->atom->type; ellipsoid = lmp->atom->ellipsoid; rmass = lmp->atom->rmass; avec = (AtomVecEllipsoid *)lmp->atom->avec; bonus = avec->bonus; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(5)], 3); ASSERT_EQ(type[GETIDX(6)], 3); ASSERT_EQ(type[GETIDX(7)], 1); ASSERT_EQ(type[GETIDX(9)], 2); ASSERT_EQ(type[GETIDX(11)], 3); ASSERT_EQ(type[GETIDX(12)], 3); ASSERT_EQ(ellipsoid[GETIDX(1)], 0); ASSERT_EQ(ellipsoid[GETIDX(3)], 1); ASSERT_EQ(ellipsoid[GETIDX(5)], -1); ASSERT_EQ(ellipsoid[GETIDX(6)], -1); ASSERT_EQ(ellipsoid[GETIDX(7)], 2); ASSERT_EQ(ellipsoid[GETIDX(9)], 3); ASSERT_EQ(ellipsoid[GETIDX(11)], -1); ASSERT_EQ(ellipsoid[GETIDX(12)], -1); ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(7)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(9)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(11)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(12)], 4.4); ASSERT_DOUBLE_EQ(bonus[0].shape[0], 0.5); ASSERT_DOUBLE_EQ(bonus[0].shape[1], 0.5); ASSERT_DOUBLE_EQ(bonus[0].shape[2], 0.5); ASSERT_DOUBLE_EQ(bonus[1].shape[0], 1.5); ASSERT_DOUBLE_EQ(bonus[1].shape[1], 0.4); ASSERT_DOUBLE_EQ(bonus[1].shape[2], 0.55); ASSERT_DOUBLE_EQ(bonus[2].shape[0], 0.5); ASSERT_DOUBLE_EQ(bonus[2].shape[1], 0.5); ASSERT_DOUBLE_EQ(bonus[2].shape[2], 0.5); ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5); ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4); ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55); ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0); ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0); ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0); ASSERT_DOUBLE_EQ(bonus[1].quat[0], 0.9351131265310294); ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.25056280708573159); ASSERT_DOUBLE_EQ(bonus[1].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.25056280708573159); ASSERT_DOUBLE_EQ(bonus[2].quat[0], 1.0); ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.0); ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.0); ASSERT_DOUBLE_EQ(bonus[3].quat[0], 0.9351131265310294); ASSERT_DOUBLE_EQ(bonus[3].quat[1], 0.25056280708573159); ASSERT_DOUBLE_EQ(bonus[3].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[3].quat[3], 0.25056280708573159); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->nellipsoids, 4); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_tag_max, 8); ellipsoid = lmp->atom->ellipsoid; rmass = lmp->atom->rmass; avec = (AtomVecEllipsoid *)lmp->atom->avec; bonus = avec->bonus; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 3); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(4)], 3); ASSERT_EQ(type[GETIDX(5)], 1); ASSERT_EQ(type[GETIDX(6)], 3); ASSERT_EQ(type[GETIDX(7)], 2); ASSERT_EQ(type[GETIDX(8)], 3); ASSERT_EQ(ellipsoid[GETIDX(1)], 0); ASSERT_EQ(ellipsoid[GETIDX(2)], -1); ASSERT_EQ(ellipsoid[GETIDX(3)], 1); ASSERT_EQ(ellipsoid[GETIDX(4)], -1); ASSERT_EQ(ellipsoid[GETIDX(5)], 2); ASSERT_EQ(ellipsoid[GETIDX(6)], -1); ASSERT_EQ(ellipsoid[GETIDX(7)], 3); ASSERT_EQ(ellipsoid[GETIDX(8)], -1); ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(7)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(8)], 4.4); ASSERT_DOUBLE_EQ(bonus[0].shape[0], 0.5); ASSERT_DOUBLE_EQ(bonus[0].shape[1], 0.5); ASSERT_DOUBLE_EQ(bonus[0].shape[2], 0.5); ASSERT_DOUBLE_EQ(bonus[1].shape[0], 1.5); ASSERT_DOUBLE_EQ(bonus[1].shape[1], 0.4); ASSERT_DOUBLE_EQ(bonus[1].shape[2], 0.55); ASSERT_DOUBLE_EQ(bonus[2].shape[0], 0.5); ASSERT_DOUBLE_EQ(bonus[2].shape[1], 0.5); ASSERT_DOUBLE_EQ(bonus[2].shape[2], 0.5); ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5); ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4); ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55); ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0); ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0); ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0); ASSERT_DOUBLE_EQ(bonus[1].quat[0], 0.9351131265310294); ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.25056280708573159); ASSERT_DOUBLE_EQ(bonus[1].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.25056280708573159); ASSERT_DOUBLE_EQ(bonus[2].quat[0], 1.0); ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.0); ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.0); ASSERT_DOUBLE_EQ(bonus[3].quat[0], 0.9351131265310294); ASSERT_DOUBLE_EQ(bonus[3].quat[1], 0.25056280708573159); ASSERT_DOUBLE_EQ(bonus[3].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[3].quat[3], 0.25056280708573159); } TEST_F(AtomStyleTest, line) { if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP(); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("dimension 2"); lmp->input->one("atom_style line"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("line")); 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, 0); 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, 0); ASSERT_EQ(lmp->atom->nangletypes, 0); ASSERT_EQ(lmp->atom->ndihedraltypes, 0); ASSERT_EQ(lmp->atom->nimpropertypes, 0); ASSERT_EQ(lmp->atom->bond_per_atom, 0); ASSERT_EQ(lmp->atom->angle_per_atom, 0); ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); ASSERT_EQ(lmp->atom->improper_per_atom, 0); ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); ASSERT_EQ(lmp->atom->sphere_flag, 1); ASSERT_EQ(lmp->atom->ellipsoid_flag, 0); ASSERT_EQ(lmp->atom->line_flag, 1); 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, 1); ASSERT_EQ(lmp->atom->radius_flag, 1); ASSERT_EQ(lmp->atom->omega_flag, 1); ASSERT_EQ(lmp->atom->torque_flag, 1); ASSERT_EQ(lmp->atom->angmom_flag, 0); ASSERT_EQ(lmp->atom->vfrac_flag, 0); ASSERT_EQ(lmp->atom->spin_flag, 0); ASSERT_EQ(lmp->atom->eradius_flag, 0); ASSERT_EQ(lmp->atom->ervel_flag, 0); ASSERT_EQ(lmp->atom->erforce_flag, 0); ASSERT_EQ(lmp->atom->cs_flag, 0); ASSERT_EQ(lmp->atom->csforce_flag, 0); ASSERT_EQ(lmp->atom->vforce_flag, 0); ASSERT_EQ(lmp->atom->ervelforce_flag, 0); ASSERT_EQ(lmp->atom->etag_flag, 0); ASSERT_EQ(lmp->atom->rho_flag, 0); ASSERT_EQ(lmp->atom->esph_flag, 0); ASSERT_EQ(lmp->atom->cv_flag, 0); ASSERT_EQ(lmp->atom->vest_flag, 0); ASSERT_EQ(lmp->atom->dpd_flag, 0); ASSERT_EQ(lmp->atom->edpd_flag, 0); ASSERT_EQ(lmp->atom->tdpd_flag, 0); ASSERT_EQ(lmp->atom->mesont_flag, 0); ASSERT_EQ(lmp->atom->sp_flag, 0); ASSERT_EQ(lmp->atom->x0_flag, 0); ASSERT_EQ(lmp->atom->smd_flag, 0); ASSERT_EQ(lmp->atom->damage_flag, 0); ASSERT_EQ(lmp->atom->contact_radius_flag, 0); ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); ASSERT_EQ(lmp->atom->smd_stress_flag, 0); ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); ASSERT_EQ(lmp->atom->pdscale, 1.0); ASSERT_NE(lmp->atom->tag, nullptr); ASSERT_NE(lmp->atom->type, nullptr); ASSERT_NE(lmp->atom->mask, nullptr); ASSERT_NE(lmp->atom->image, nullptr); ASSERT_NE(lmp->atom->x, nullptr); ASSERT_NE(lmp->atom->v, nullptr); ASSERT_NE(lmp->atom->f, nullptr); ASSERT_EQ(lmp->atom->q, nullptr); ASSERT_EQ(lmp->atom->mu, nullptr); ASSERT_NE(lmp->atom->omega, nullptr); ASSERT_EQ(lmp->atom->angmom, nullptr); ASSERT_NE(lmp->atom->torque, nullptr); ASSERT_NE(lmp->atom->radius, nullptr); ASSERT_NE(lmp->atom->rmass, nullptr); ASSERT_EQ(lmp->atom->ellipsoid, nullptr); ASSERT_NE(lmp->atom->line, nullptr); ASSERT_EQ(lmp->atom->tri, nullptr); ASSERT_EQ(lmp->atom->body, nullptr); ASSERT_NE(lmp->atom->molecule, nullptr); ASSERT_EQ(lmp->atom->molindex, nullptr); ASSERT_EQ(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, 0); ASSERT_EQ(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, 0); 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 3 box"); lmp->input->one("create_atoms 1 single -2.0 2.0 0.0"); lmp->input->one("create_atoms 1 single -2.0 -2.0 0.0"); lmp->input->one("create_atoms 2 single 2.0 2.0 0.0"); lmp->input->one("create_atoms 2 single 2.0 -2.0 0.0"); lmp->input->one("create_atoms 3 single 3.0 0.0 0.0"); lmp->input->one("create_atoms 3 single 0.0 -3.0 0.0"); lmp->input->one("set type 1 mass 4.0"); lmp->input->one("set type 2 mass 2.4"); lmp->input->one("set type 3 mass 4.4"); lmp->input->one("set type 1 length 2.0"); lmp->input->one("set type 2 length 3.0"); lmp->input->one("set atom 1 theta 0.0"); lmp->input->one("set atom 2 theta 90.0"); lmp->input->one("set atom 3 theta 30.0"); lmp->input->one("set atom 4 theta 60.0"); lmp->input->one("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("line")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 6); ASSERT_EQ(lmp->atom->nlines, 4); ASSERT_EQ(lmp->atom->nlocal, 6); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 0); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->mass, nullptr); ASSERT_NE(lmp->atom->rmass, nullptr); ASSERT_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("dimension 2"); lmp->input->one("atom_style line"); 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"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("line")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 6); ASSERT_EQ(lmp->atom->nlocal, 6); ASSERT_EQ(lmp->atom->nlines, 4); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 0); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->line_flag, 1); ASSERT_NE(lmp->atom->line, nullptr); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_style, 1); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); auto x = lmp->atom->x; auto v = lmp->atom->v; auto type = lmp->atom->type; auto line = lmp->atom->line; auto rmass = lmp->atom->rmass; auto avec = (AtomVecLine *)lmp->atom->avec; auto bonus = avec->bonus; ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], 0.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], 0.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.0); ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], 3.0); ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 0.0); ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], 0.0); ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 0.0); ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], -3.0); ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0); ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 1); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(4)], 2); ASSERT_EQ(type[GETIDX(5)], 3); ASSERT_EQ(type[GETIDX(6)], 3); ASSERT_EQ(line[GETIDX(1)], 0); ASSERT_EQ(line[GETIDX(2)], 1); ASSERT_EQ(line[GETIDX(3)], 2); ASSERT_EQ(line[GETIDX(4)], 3); ASSERT_EQ(line[GETIDX(5)], -1); ASSERT_EQ(line[GETIDX(6)], -1); ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4); ASSERT_DOUBLE_EQ(bonus[0].length, 2.0); ASSERT_DOUBLE_EQ(bonus[0].theta, 0.0); ASSERT_DOUBLE_EQ(bonus[1].length, 2.0); ASSERT_DOUBLE_EQ(bonus[1].theta, MathConst::MY_PI * 0.5); ASSERT_DOUBLE_EQ(bonus[2].length, 3.0); ASSERT_DOUBLE_EQ(bonus[2].theta, MathConst::MY_PI / 6.0); ASSERT_DOUBLE_EQ(bonus[3].length, 3.0); ASSERT_DOUBLE_EQ(bonus[3].theta, MathConst::MY_PI / 3.0); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("pair_coeff * *"); 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 2 1"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("line")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 8); ASSERT_EQ(lmp->atom->nlocal, 8); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nlines, 4); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 0); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); ASSERT_EQ(lmp->atom->map_tag_max, 12); type = lmp->atom->type; line = lmp->atom->line; rmass = lmp->atom->rmass; avec = (AtomVecLine *)lmp->atom->avec; bonus = avec->bonus; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(5)], 3); ASSERT_EQ(type[GETIDX(6)], 3); ASSERT_EQ(type[GETIDX(7)], 1); ASSERT_EQ(type[GETIDX(9)], 2); ASSERT_EQ(type[GETIDX(11)], 3); ASSERT_EQ(type[GETIDX(12)], 3); ASSERT_EQ(line[GETIDX(1)], 0); ASSERT_EQ(line[GETIDX(3)], 1); ASSERT_EQ(line[GETIDX(5)], -1); ASSERT_EQ(line[GETIDX(6)], -1); ASSERT_EQ(line[GETIDX(7)], 2); ASSERT_EQ(line[GETIDX(9)], 3); ASSERT_EQ(line[GETIDX(11)], -1); ASSERT_EQ(line[GETIDX(12)], -1); ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(7)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(9)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(11)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(12)], 4.4); ASSERT_DOUBLE_EQ(bonus[0].length, 2.0); ASSERT_DOUBLE_EQ(bonus[0].theta, 0.0); ASSERT_DOUBLE_EQ(bonus[1].length, 3.0); ASSERT_DOUBLE_EQ(bonus[1].theta, MathConst::MY_PI / 6.0); ASSERT_DOUBLE_EQ(bonus[2].length, 2.0); ASSERT_DOUBLE_EQ(bonus[2].theta, 0.0); ASSERT_DOUBLE_EQ(bonus[3].length, 3.0); ASSERT_DOUBLE_EQ(bonus[3].theta, MathConst::MY_PI / 6.0); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->nlines, 4); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_tag_max, 8); line = lmp->atom->line; rmass = lmp->atom->rmass; avec = (AtomVecLine *)lmp->atom->avec; bonus = avec->bonus; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 3); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(4)], 3); ASSERT_EQ(type[GETIDX(5)], 1); ASSERT_EQ(type[GETIDX(6)], 3); ASSERT_EQ(type[GETIDX(7)], 2); ASSERT_EQ(type[GETIDX(8)], 3); ASSERT_EQ(line[GETIDX(1)], 0); ASSERT_EQ(line[GETIDX(2)], -1); ASSERT_EQ(line[GETIDX(3)], 1); ASSERT_EQ(line[GETIDX(4)], -1); ASSERT_EQ(line[GETIDX(5)], 2); ASSERT_EQ(line[GETIDX(6)], -1); ASSERT_EQ(line[GETIDX(7)], 3); ASSERT_EQ(line[GETIDX(8)], -1); ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(7)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(8)], 4.4); ASSERT_DOUBLE_EQ(bonus[0].length, 2.0); ASSERT_DOUBLE_EQ(bonus[0].theta, 0.0); ASSERT_DOUBLE_EQ(bonus[1].length, 3.0); ASSERT_DOUBLE_EQ(bonus[1].theta, MathConst::MY_PI / 6.0); ASSERT_DOUBLE_EQ(bonus[2].length, 2.0); ASSERT_DOUBLE_EQ(bonus[2].theta, 0.0); ASSERT_DOUBLE_EQ(bonus[3].length, 3.0); ASSERT_DOUBLE_EQ(bonus[3].theta, MathConst::MY_PI / 6.0); } TEST_F(AtomStyleTest, bond) { if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("atom_style bond"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond")); 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, 1); 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, 0); ASSERT_EQ(lmp->atom->nangletypes, 0); ASSERT_EQ(lmp->atom->ndihedraltypes, 0); ASSERT_EQ(lmp->atom->nimpropertypes, 0); ASSERT_EQ(lmp->atom->bond_per_atom, 0); ASSERT_EQ(lmp->atom->angle_per_atom, 0); ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); ASSERT_EQ(lmp->atom->improper_per_atom, 0); ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); ASSERT_EQ(lmp->atom->sphere_flag, 0); ASSERT_EQ(lmp->atom->ellipsoid_flag, 0); ASSERT_EQ(lmp->atom->line_flag, 0); ASSERT_EQ(lmp->atom->tri_flag, 0); ASSERT_EQ(lmp->atom->body_flag, 0); ASSERT_EQ(lmp->atom->peri_flag, 0); ASSERT_EQ(lmp->atom->electron_flag, 0); ASSERT_EQ(lmp->atom->wavepacket_flag, 0); ASSERT_EQ(lmp->atom->sph_flag, 0); ASSERT_EQ(lmp->atom->molecule_flag, 1); ASSERT_EQ(lmp->atom->molindex_flag, 0); ASSERT_EQ(lmp->atom->molatom_flag, 0); ASSERT_EQ(lmp->atom->q_flag, 0); ASSERT_EQ(lmp->atom->mu_flag, 0); ASSERT_EQ(lmp->atom->rmass_flag, 0); ASSERT_EQ(lmp->atom->radius_flag, 0); ASSERT_EQ(lmp->atom->omega_flag, 0); ASSERT_EQ(lmp->atom->torque_flag, 0); ASSERT_EQ(lmp->atom->angmom_flag, 0); ASSERT_EQ(lmp->atom->vfrac_flag, 0); ASSERT_EQ(lmp->atom->spin_flag, 0); ASSERT_EQ(lmp->atom->eradius_flag, 0); ASSERT_EQ(lmp->atom->ervel_flag, 0); ASSERT_EQ(lmp->atom->erforce_flag, 0); ASSERT_EQ(lmp->atom->cs_flag, 0); ASSERT_EQ(lmp->atom->csforce_flag, 0); ASSERT_EQ(lmp->atom->vforce_flag, 0); ASSERT_EQ(lmp->atom->ervelforce_flag, 0); ASSERT_EQ(lmp->atom->etag_flag, 0); ASSERT_EQ(lmp->atom->rho_flag, 0); ASSERT_EQ(lmp->atom->esph_flag, 0); ASSERT_EQ(lmp->atom->cv_flag, 0); ASSERT_EQ(lmp->atom->vest_flag, 0); ASSERT_EQ(lmp->atom->dpd_flag, 0); ASSERT_EQ(lmp->atom->edpd_flag, 0); ASSERT_EQ(lmp->atom->tdpd_flag, 0); ASSERT_EQ(lmp->atom->mesont_flag, 0); ASSERT_EQ(lmp->atom->sp_flag, 0); ASSERT_EQ(lmp->atom->x0_flag, 0); ASSERT_EQ(lmp->atom->smd_flag, 0); ASSERT_EQ(lmp->atom->damage_flag, 0); ASSERT_EQ(lmp->atom->contact_radius_flag, 0); ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); ASSERT_EQ(lmp->atom->smd_stress_flag, 0); ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); ASSERT_EQ(lmp->atom->pdscale, 1.0); ASSERT_NE(lmp->atom->tag, nullptr); ASSERT_NE(lmp->atom->type, nullptr); ASSERT_NE(lmp->atom->mask, nullptr); ASSERT_NE(lmp->atom->image, nullptr); ASSERT_NE(lmp->atom->x, nullptr); ASSERT_NE(lmp->atom->v, nullptr); ASSERT_NE(lmp->atom->f, nullptr); ASSERT_EQ(lmp->atom->q, nullptr); ASSERT_EQ(lmp->atom->mu, nullptr); ASSERT_EQ(lmp->atom->omega, nullptr); ASSERT_EQ(lmp->atom->angmom, nullptr); ASSERT_EQ(lmp->atom->torque, nullptr); ASSERT_EQ(lmp->atom->radius, nullptr); ASSERT_EQ(lmp->atom->rmass, nullptr); ASSERT_EQ(lmp->atom->ellipsoid, nullptr); ASSERT_EQ(lmp->atom->line, nullptr); ASSERT_EQ(lmp->atom->tri, nullptr); ASSERT_EQ(lmp->atom->body, nullptr); ASSERT_NE(lmp->atom->molecule, nullptr); ASSERT_EQ(lmp->atom->molindex, nullptr); ASSERT_EQ(lmp->atom->molatom, nullptr); ASSERT_NE(lmp->atom->num_bond, nullptr); ASSERT_NE(lmp->atom->bond_type, nullptr); ASSERT_NE(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_NE(lmp->atom->nspecial, nullptr); ASSERT_NE(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, 0); ASSERT_EQ(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 3 box bond/types 2 " "extra/bond/per/atom 2 extra/special/per/atom 4"); lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1"); lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1"); lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1"); 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("mass 1 4.0"); lmp->input->one("mass 2 2.4"); lmp->input->one("mass 3 4.4"); lmp->input->one("bond_style zero"); lmp->input->one("bond_coeff * 4.0"); lmp->input->one("pair_coeff * *"); lmp->input->one("create_bonds single/bond 1 1 5"); lmp->input->one("create_bonds single/bond 1 1 3"); lmp->input->one("create_bonds single/bond 2 3 5"); lmp->input->one("create_bonds single/bond 2 3 6"); lmp->input->one("create_bonds single/bond 2 5 6"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 6); ASSERT_EQ(lmp->atom->nbonds, 5); ASSERT_EQ(lmp->atom->nbondtypes, 2); ASSERT_EQ(lmp->atom->nellipsoids, 0); ASSERT_EQ(lmp->atom->nlocal, 6); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 1); ASSERT_EQ(lmp->atom->ntypes, 3); 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_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 nocoeff"); lmp->input->one("clear"); lmp->input->one("units real"); lmp->input->one("atom_style bond"); lmp->input->one("pair_style zero 4.0"); lmp->input->one("bond_style zero"); lmp->input->one("atom_modify map array"); lmp->input->one("read_data test_atom_styles.data"); lmp->input->one("pair_coeff * *"); lmp->input->one("bond_coeff * 4.0"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 6); ASSERT_EQ(lmp->atom->nlocal, 6); ASSERT_EQ(lmp->atom->nbonds, 5); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 1); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_style, 1); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); auto x = lmp->atom->x; auto v = lmp->atom->v; auto type = lmp->atom->type; auto num_bond = lmp->atom->num_bond; auto bond_atom = lmp->atom->bond_atom; ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1); ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1); ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1); ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1); ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0); ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 1); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(4)], 2); ASSERT_EQ(type[GETIDX(5)], 3); ASSERT_EQ(type[GETIDX(6)], 3); ASSERT_EQ(num_bond[GETIDX(1)], 2); ASSERT_EQ(num_bond[GETIDX(2)], 0); ASSERT_EQ(num_bond[GETIDX(3)], 2); ASSERT_EQ(num_bond[GETIDX(4)], 0); ASSERT_EQ(num_bond[GETIDX(5)], 1); ASSERT_EQ(num_bond[GETIDX(6)], 0); ASSERT_EQ(bond_atom[GETIDX(1)][0], 5); ASSERT_EQ(bond_atom[GETIDX(1)][1], 3); ASSERT_EQ(bond_atom[GETIDX(3)][0], 5); ASSERT_EQ(bond_atom[GETIDX(3)][1], 6); ASSERT_EQ(bond_atom[GETIDX(5)][0], 6); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("pair_coeff * *"); 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(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 8); ASSERT_EQ(lmp->atom->nlocal, 8); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 1); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); ASSERT_EQ(lmp->atom->map_tag_max, 12); type = lmp->atom->type; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(5)], 3); ASSERT_EQ(type[GETIDX(6)], 3); ASSERT_EQ(type[GETIDX(7)], 1); ASSERT_EQ(type[GETIDX(9)], 2); ASSERT_EQ(type[GETIDX(11)], 3); ASSERT_EQ(type[GETIDX(12)], 3); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_tag_max, 8); type = lmp->atom->type; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 3); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(4)], 3); ASSERT_EQ(type[GETIDX(5)], 1); ASSERT_EQ(type[GETIDX(6)], 3); ASSERT_EQ(type[GETIDX(7)], 2); ASSERT_EQ(type[GETIDX(8)], 3); } TEST_F(AtomStyleTest, full_ellipsoid) { if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP(); if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("atom_style hybrid full ellipsoid"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto hybrid = (AtomVecHybrid *)lmp->atom->avec; ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_EQ(hybrid->nstyles, 2); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("full")); ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("ellipsoid")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_NE(hybrid->styles[0], nullptr); ASSERT_NE(hybrid->styles[1], nullptr); ASSERT_EQ(lmp->atom->natoms, 0); ASSERT_EQ(lmp->atom->nlocal, 0); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nmax, 1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 1); 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, 0); ASSERT_EQ(lmp->atom->nangletypes, 0); ASSERT_EQ(lmp->atom->ndihedraltypes, 0); ASSERT_EQ(lmp->atom->nimpropertypes, 0); ASSERT_EQ(lmp->atom->bond_per_atom, 0); ASSERT_EQ(lmp->atom->angle_per_atom, 0); ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); ASSERT_EQ(lmp->atom->improper_per_atom, 0); ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); ASSERT_EQ(lmp->atom->sphere_flag, 0); ASSERT_EQ(lmp->atom->ellipsoid_flag, 1); 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, 1); ASSERT_EQ(lmp->atom->radius_flag, 0); ASSERT_EQ(lmp->atom->omega_flag, 0); ASSERT_EQ(lmp->atom->torque_flag, 1); ASSERT_EQ(lmp->atom->angmom_flag, 1); ASSERT_EQ(lmp->atom->vfrac_flag, 0); ASSERT_EQ(lmp->atom->spin_flag, 0); ASSERT_EQ(lmp->atom->eradius_flag, 0); ASSERT_EQ(lmp->atom->ervel_flag, 0); ASSERT_EQ(lmp->atom->erforce_flag, 0); ASSERT_EQ(lmp->atom->cs_flag, 0); ASSERT_EQ(lmp->atom->csforce_flag, 0); ASSERT_EQ(lmp->atom->vforce_flag, 0); ASSERT_EQ(lmp->atom->ervelforce_flag, 0); ASSERT_EQ(lmp->atom->etag_flag, 0); ASSERT_EQ(lmp->atom->rho_flag, 0); ASSERT_EQ(lmp->atom->esph_flag, 0); ASSERT_EQ(lmp->atom->cv_flag, 0); ASSERT_EQ(lmp->atom->vest_flag, 0); ASSERT_EQ(lmp->atom->dpd_flag, 0); ASSERT_EQ(lmp->atom->edpd_flag, 0); ASSERT_EQ(lmp->atom->tdpd_flag, 0); ASSERT_EQ(lmp->atom->mesont_flag, 0); ASSERT_EQ(lmp->atom->sp_flag, 0); ASSERT_EQ(lmp->atom->x0_flag, 0); ASSERT_EQ(lmp->atom->smd_flag, 0); ASSERT_EQ(lmp->atom->damage_flag, 0); ASSERT_EQ(lmp->atom->contact_radius_flag, 0); ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); ASSERT_EQ(lmp->atom->smd_stress_flag, 0); ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); ASSERT_EQ(lmp->atom->pdscale, 1.0); ASSERT_NE(lmp->atom->tag, nullptr); ASSERT_NE(lmp->atom->type, nullptr); ASSERT_NE(lmp->atom->mask, nullptr); ASSERT_NE(lmp->atom->image, nullptr); ASSERT_NE(lmp->atom->x, nullptr); ASSERT_NE(lmp->atom->v, nullptr); ASSERT_NE(lmp->atom->f, nullptr); ASSERT_NE(lmp->atom->q, nullptr); ASSERT_EQ(lmp->atom->mu, nullptr); ASSERT_EQ(lmp->atom->omega, nullptr); ASSERT_NE(lmp->atom->angmom, nullptr); ASSERT_NE(lmp->atom->torque, nullptr); ASSERT_EQ(lmp->atom->radius, nullptr); ASSERT_NE(lmp->atom->rmass, nullptr); ASSERT_NE(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_EQ(lmp->atom->molindex, nullptr); ASSERT_EQ(lmp->atom->molatom, nullptr); ASSERT_NE(lmp->atom->num_bond, nullptr); ASSERT_NE(lmp->atom->bond_type, nullptr); ASSERT_NE(lmp->atom->bond_atom, nullptr); ASSERT_NE(lmp->atom->num_angle, nullptr); ASSERT_NE(lmp->atom->angle_type, nullptr); ASSERT_NE(lmp->atom->angle_atom1, nullptr); ASSERT_NE(lmp->atom->angle_atom2, nullptr); ASSERT_NE(lmp->atom->angle_atom3, nullptr); ASSERT_NE(lmp->atom->num_dihedral, nullptr); ASSERT_NE(lmp->atom->dihedral_type, nullptr); ASSERT_NE(lmp->atom->dihedral_atom1, nullptr); ASSERT_NE(lmp->atom->dihedral_atom2, nullptr); ASSERT_NE(lmp->atom->dihedral_atom3, nullptr); ASSERT_NE(lmp->atom->dihedral_atom4, nullptr); ASSERT_NE(lmp->atom->num_improper, nullptr); ASSERT_NE(lmp->atom->improper_type, nullptr); ASSERT_NE(lmp->atom->improper_atom1, nullptr); ASSERT_NE(lmp->atom->improper_atom2, nullptr); ASSERT_NE(lmp->atom->improper_atom3, nullptr); ASSERT_NE(lmp->atom->improper_atom4, nullptr); ASSERT_EQ(lmp->atom->maxspecial, 1); ASSERT_NE(lmp->atom->nspecial, nullptr); ASSERT_NE(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, 0); ASSERT_EQ(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 3 box bond/types 2 " "extra/bond/per/atom 2 extra/special/per/atom 4"); lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1"); lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1"); lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1"); 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 1 mass 4.0"); lmp->input->one("set type 2 mass 2.4"); lmp->input->one("set type 3 mass 4.4"); lmp->input->one("mass 1 4.0"); lmp->input->one("mass 2 2.4"); lmp->input->one("mass 3 4.4"); lmp->input->one("set type 1 shape 1.0 1.0 1.0"); lmp->input->one("set type 2 shape 3.0 0.8 1.1"); lmp->input->one("set atom 1 quat 1.0 0.0 0.0 0.0"); lmp->input->one("set atom 2 quat 0.0 1.0 0.0 90.0"); lmp->input->one("set atom 3 quat 1.0 0.0 1.0 30.0"); lmp->input->one("set atom 4 quat 1.0 1.0 1.0 60.0"); lmp->input->one("set atom 1 charge -0.5"); lmp->input->one("set atom 2 charge 0.5"); lmp->input->one("set atom 3 charge -1.0"); lmp->input->one("set atom 4 charge 1.0"); lmp->input->one("set atom 5 charge 2.0"); lmp->input->one("set atom 6 charge -2.0"); lmp->input->one("bond_style zero"); lmp->input->one("bond_coeff * 4.0"); lmp->input->one("pair_coeff * *"); lmp->input->one("create_bonds single/bond 1 1 5"); lmp->input->one("create_bonds single/bond 1 1 3"); lmp->input->one("create_bonds single/bond 2 3 5"); lmp->input->one("create_bonds single/bond 2 3 6"); lmp->input->one("create_bonds single/bond 2 5 6"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 6); ASSERT_EQ(lmp->atom->nbonds, 5); ASSERT_EQ(lmp->atom->nbondtypes, 2); ASSERT_EQ(lmp->atom->nellipsoids, 4); ASSERT_EQ(lmp->atom->nlocal, 6); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 1); ASSERT_EQ(lmp->atom->ntypes, 3); 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_NE(lmp->atom->mass, nullptr); ASSERT_NE(lmp->atom->rmass, nullptr); ASSERT_NE(lmp->atom->ellipsoid, nullptr); ASSERT_NE(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("units real"); lmp->input->one("atom_style hybrid full ellipsoid"); lmp->input->one("pair_style zero 4.0"); lmp->input->one("bond_style zero"); lmp->input->one("atom_modify map array"); lmp->input->one("read_data test_atom_styles.data"); lmp->input->one("pair_coeff * *"); lmp->input->one("bond_coeff * 4.0"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_NE(lmp->atom->avec, nullptr); hybrid = (AtomVecHybrid *)lmp->atom->avec; ASSERT_EQ(hybrid->nstyles, 2); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("full")); ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("ellipsoid")); ASSERT_NE(hybrid->styles[0], nullptr); ASSERT_NE(hybrid->styles[1], nullptr); ASSERT_EQ(lmp->atom->natoms, 6); ASSERT_EQ(lmp->atom->nlocal, 6); ASSERT_EQ(lmp->atom->nellipsoids, 4); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 1); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->ellipsoid_flag, 1); ASSERT_NE(lmp->atom->ellipsoid, nullptr); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_style, 1); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); auto x = lmp->atom->x; auto v = lmp->atom->v; auto q = lmp->atom->q; auto type = lmp->atom->type; auto ellipsoid = lmp->atom->ellipsoid; auto rmass = lmp->atom->rmass; auto avec = (AtomVecEllipsoid *)hybrid->styles[1]; auto bonus = avec->bonus; ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1); ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1); ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1); ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1); ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1); ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0); ASSERT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0); ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 1); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(4)], 2); ASSERT_EQ(type[GETIDX(5)], 3); ASSERT_EQ(type[GETIDX(6)], 3); ASSERT_DOUBLE_EQ(q[GETIDX(1)], -0.5); ASSERT_DOUBLE_EQ(q[GETIDX(2)], 0.5); ASSERT_DOUBLE_EQ(q[GETIDX(3)], -1.0); ASSERT_DOUBLE_EQ(q[GETIDX(4)], 1.0); ASSERT_DOUBLE_EQ(q[GETIDX(5)], 2.0); ASSERT_DOUBLE_EQ(q[GETIDX(6)], -2.0); ASSERT_EQ(ellipsoid[GETIDX(1)], 0); ASSERT_EQ(ellipsoid[GETIDX(2)], 1); ASSERT_EQ(ellipsoid[GETIDX(3)], 2); ASSERT_EQ(ellipsoid[GETIDX(4)], 3); ASSERT_EQ(ellipsoid[GETIDX(5)], -1); ASSERT_EQ(ellipsoid[GETIDX(6)], -1); ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4); ASSERT_DOUBLE_EQ(bonus[0].shape[0], 0.5); ASSERT_DOUBLE_EQ(bonus[0].shape[1], 0.5); ASSERT_DOUBLE_EQ(bonus[0].shape[2], 0.5); ASSERT_DOUBLE_EQ(bonus[1].shape[0], 0.5); ASSERT_DOUBLE_EQ(bonus[1].shape[1], 0.5); ASSERT_DOUBLE_EQ(bonus[1].shape[2], 0.5); ASSERT_DOUBLE_EQ(bonus[2].shape[0], 1.5); ASSERT_DOUBLE_EQ(bonus[2].shape[1], 0.4); ASSERT_DOUBLE_EQ(bonus[2].shape[2], 0.55); ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5); ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4); ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55); ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0); ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0); ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0); ASSERT_DOUBLE_EQ(bonus[1].quat[0], sqrt(0.5)); ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.0); ASSERT_DOUBLE_EQ(bonus[1].quat[2], sqrt(0.5)); ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.0); ASSERT_DOUBLE_EQ(bonus[2].quat[0], 0.9351131265310294); ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.25056280708573159); ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.25056280708573159); ASSERT_DOUBLE_EQ(bonus[3].quat[0], sqrt(0.5)); 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[3], sqrt(5.0 / 30.0)); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("pair_coeff * *"); 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(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); hybrid = (AtomVecHybrid *)lmp->atom->avec; ASSERT_EQ(hybrid->nstyles, 2); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("full")); ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("ellipsoid")); ASSERT_NE(hybrid->styles[0], nullptr); ASSERT_NE(hybrid->styles[1], nullptr); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 8); ASSERT_EQ(lmp->atom->nlocal, 8); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nellipsoids, 4); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, 1); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); ASSERT_EQ(lmp->atom->map_tag_max, 12); type = lmp->atom->type; ellipsoid = lmp->atom->ellipsoid; rmass = lmp->atom->rmass; avec = (AtomVecEllipsoid *)hybrid->styles[1]; bonus = avec->bonus; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(5)], 3); ASSERT_EQ(type[GETIDX(6)], 3); ASSERT_EQ(type[GETIDX(7)], 1); ASSERT_EQ(type[GETIDX(9)], 2); ASSERT_EQ(type[GETIDX(11)], 3); ASSERT_EQ(type[GETIDX(12)], 3); ASSERT_EQ(ellipsoid[GETIDX(1)], 0); ASSERT_EQ(ellipsoid[GETIDX(3)], 1); ASSERT_EQ(ellipsoid[GETIDX(5)], -1); ASSERT_EQ(ellipsoid[GETIDX(6)], -1); ASSERT_EQ(ellipsoid[GETIDX(7)], 2); ASSERT_EQ(ellipsoid[GETIDX(9)], 3); ASSERT_EQ(ellipsoid[GETIDX(11)], -1); ASSERT_EQ(ellipsoid[GETIDX(12)], -1); ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(7)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(9)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(11)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(12)], 4.4); ASSERT_DOUBLE_EQ(bonus[0].shape[0], 0.5); ASSERT_DOUBLE_EQ(bonus[0].shape[1], 0.5); ASSERT_DOUBLE_EQ(bonus[0].shape[2], 0.5); ASSERT_DOUBLE_EQ(bonus[1].shape[0], 1.5); ASSERT_DOUBLE_EQ(bonus[1].shape[1], 0.4); ASSERT_DOUBLE_EQ(bonus[1].shape[2], 0.55); ASSERT_DOUBLE_EQ(bonus[2].shape[0], 0.5); ASSERT_DOUBLE_EQ(bonus[2].shape[1], 0.5); ASSERT_DOUBLE_EQ(bonus[2].shape[2], 0.5); ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5); ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4); ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55); ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0); ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0); ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0); ASSERT_DOUBLE_EQ(bonus[1].quat[0], 0.9351131265310294); ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.25056280708573159); ASSERT_DOUBLE_EQ(bonus[1].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.25056280708573159); ASSERT_DOUBLE_EQ(bonus[2].quat[0], 1.0); ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.0); ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.0); ASSERT_DOUBLE_EQ(bonus[3].quat[0], 0.9351131265310294); ASSERT_DOUBLE_EQ(bonus[3].quat[1], 0.25056280708573159); ASSERT_DOUBLE_EQ(bonus[3].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[3].quat[3], 0.25056280708573159); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->nellipsoids, 4); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_tag_max, 8); ellipsoid = lmp->atom->ellipsoid; rmass = lmp->atom->rmass; hybrid = (AtomVecHybrid *)lmp->atom->avec; avec = (AtomVecEllipsoid *)hybrid->styles[1]; bonus = avec->bonus; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 3); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(4)], 3); ASSERT_EQ(type[GETIDX(5)], 1); ASSERT_EQ(type[GETIDX(6)], 3); ASSERT_EQ(type[GETIDX(7)], 2); ASSERT_EQ(type[GETIDX(8)], 3); ASSERT_EQ(ellipsoid[GETIDX(1)], 0); ASSERT_EQ(ellipsoid[GETIDX(2)], -1); ASSERT_EQ(ellipsoid[GETIDX(3)], 1); ASSERT_EQ(ellipsoid[GETIDX(4)], -1); ASSERT_EQ(ellipsoid[GETIDX(5)], 2); ASSERT_EQ(ellipsoid[GETIDX(6)], -1); ASSERT_EQ(ellipsoid[GETIDX(7)], 3); ASSERT_EQ(ellipsoid[GETIDX(8)], -1); ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4); ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(7)], 2.4); ASSERT_DOUBLE_EQ(rmass[GETIDX(8)], 4.4); ASSERT_DOUBLE_EQ(bonus[0].shape[0], 0.5); ASSERT_DOUBLE_EQ(bonus[0].shape[1], 0.5); ASSERT_DOUBLE_EQ(bonus[0].shape[2], 0.5); ASSERT_DOUBLE_EQ(bonus[1].shape[0], 1.5); ASSERT_DOUBLE_EQ(bonus[1].shape[1], 0.4); ASSERT_DOUBLE_EQ(bonus[1].shape[2], 0.55); ASSERT_DOUBLE_EQ(bonus[2].shape[0], 0.5); ASSERT_DOUBLE_EQ(bonus[2].shape[1], 0.5); ASSERT_DOUBLE_EQ(bonus[2].shape[2], 0.5); ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5); ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4); ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55); ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0); ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0); ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0); ASSERT_DOUBLE_EQ(bonus[1].quat[0], 0.9351131265310294); ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.25056280708573159); ASSERT_DOUBLE_EQ(bonus[1].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.25056280708573159); ASSERT_DOUBLE_EQ(bonus[2].quat[0], 1.0); ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.0); ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.0); ASSERT_DOUBLE_EQ(bonus[3].quat[0], 0.9351131265310294); ASSERT_DOUBLE_EQ(bonus[3].quat[1], 0.25056280708573159); ASSERT_DOUBLE_EQ(bonus[3].quat[2], 0.0); ASSERT_DOUBLE_EQ(bonus[3].quat[3], 0.25056280708573159); } } // namespace LAMMPS_NS int main(int argc, char **argv) { MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); // handle arguments passed via environment variable if (const char *var = getenv("TEST_ARGS")) { auto env = split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; } } } if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; int rv = RUN_ALL_TESTS(); MPI_Finalize(); return rv; }