/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, 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 "../testing/core.h" #include "atom.h" #include "atom_vec_body.h" #include "atom_vec_ellipsoid.h" #include "atom_vec_hybrid.h" #include "atom_vec_line.h" #include "atom_vec_tri.h" #include "body.h" #include "input.h" #include "lammps.h" #include "math_const.h" #include "utils.h" #include "gmock/gmock.h" #include "gtest/gtest.h" #include #include #include #include #include #if !defined(_FORTIFY_SOURCE) || (_FORTIFY_SOURCE == 0) #if defined(__INTEL_COMPILER) || (__PGI) #define _do_nothing #elif defined(__clang__) #pragma clang optimize off #elif defined(__GNUC__) #if (__GNUC__ > 4) || ((__GNUC__ == 4) && (__GNUC_MINOR__ >= 9)) #pragma GCC optimize("no-var-tracking-assignments", "O0") #endif #endif #endif #define GETIDX(i) lmp->atom->map(i) using LAMMPS_NS::utils::split_words; static void create_molecule_files(const std::string &h2o_filename, const std::string &co2_filename) { // create molecule files const char h2o_file[] = "# Water molecule. SPC/E model.\n\n3 atoms\n2 bonds\n1 angles\n\n" "Coords\n\n1 1.12456 0.09298 1.27452\n" "2 1.53683 0.75606 1.89928\n3 0.49482 0.56390 0.65678\n\n" "Types\n\n1 1\n2 2\n3 2\n\n" "Charges\n\n1 -0.8472\n2 0.4236\n3 0.4236\n\n" "Bonds\n\n1 1 1 2\n2 1 1 3\n\n" "Angles\n\n1 1 2 1 3\n\n" "Shake Flags\n\n1 1\n2 1\n3 1\n\n" "Shake Atoms\n\n1 1 2 3\n2 1 2 3\n3 1 2 3\n\n" "Shake Bond Types\n\n1 1 1 1\n2 1 1 1\n3 1 1 1\n\n" "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n" "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n"; const char co2_file[] = "# CO2 molecule file. TraPPE model.\n\n" "3 atoms\n2 bonds\n1 angles\n\n" "Coords\n\n1 0.0 0.0 0.0\n2 -1.16 0.0 0.0\n3 1.16 0.0 0.0\n\n" "Types\n\n1 1\n2 2\n3 2\n\n" "Charges\n\n1 0.7\n2 -0.35\n3 -0.35\n\n" "Bonds\n\n1 1 1 2\n2 1 1 3\n\n" "Angles\n\n1 1 2 1 3\n\n" "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n" "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n"; FILE *fp = fopen(h2o_filename.c_str(), "w"); if (fp) { fputs(h2o_file, fp); fclose(fp); } fp = fopen(co2_filename.c_str(), "w"); if (fp) { fputs(co2_file, fp); fclose(fp); } } // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; const double EPSILON = 5.0e-14; namespace LAMMPS_NS { using ::testing::Eq; class AtomStyleTest : public LAMMPSTest { protected: static void SetUpTestSuite() { create_molecule_files("h2o.mol", "co2.mol"); } static void TearDownTestSuite() { remove("h2o.mol"); remove("co2.mol"); } void SetUp() override { testbinary = "AtomStyleTest"; LAMMPSTest::SetUp(); ASSERT_NE(lmp, nullptr); BEGIN_HIDE_OUTPUT(); command("units real"); command("dimension 3"); command("pair_style zero 4.0"); command("region box block -4 4 -4 4 -4 4"); END_HIDE_OUTPUT(); } void TearDown() override { LAMMPSTest::TearDown(); remove("test_atom_styles.data"); remove("input_atom_styles.data"); remove("test_atom_styles.restart"); } }; // default class Atom state struct AtomState { std::string atom_style = "atomic"; bigint natoms = 0; int nlocal = 0; int nghost = 0; int nmax = 1; int tag_enable = 1; int molecular = Atom::ATOMIC; bigint nellipsoids = 0; bigint nlines = 0; bigint ntris = 0; bigint nbodies = 0; bigint nbonds = 0; bigint nangles = 0; bigint ndihedrals = 0; bigint nimpropers = 0; int ntypes = 0; int nbondtypes = 0; int nangletypes = 0; int ndihedraltypes = 0; int nimpropertypes = 0; int bond_per_atom = 0; int angle_per_atom = 0; int dihedral_per_atom = 0; int improper_per_atom = 0; int extra_bond_per_atom = 0; int extra_angle_per_atom = 0; int extra_dihedral_per_atom = 0; int extra_improper_per_atom = 0; int sphere_flag = 0; int ellipsoid_flag = 0; int line_flag = 0; int tri_flag = 0; int body_flag = 0; int peri_flag = 0; int electron_flag = 0; int wavepacket_flag = 0; int sph_flag = 0; int molecule_flag = 0; int molindex_flag = 0; int molatom_flag = 0; int q_flag = 0; int mu_flag = 0; int rmass_flag = 0; int radius_flag = 0; int omega_flag = 0; int torque_flag = 0; int angmom_flag = 0; int vfrac_flag = 0; int spin_flag = 0; int eradius_flag = 0; int ervel_flag = 0; int erforce_flag = 0; int cs_flag = 0; int csforce_flag = 0; int vforce_flag = 0; int ervelforce_flag = 0; int etag_flag = 0; int rho_flag = 0; int esph_flag = 0; int cv_flag = 0; int vest_flag = 0; int dpd_flag = 0; int edpd_flag = 0; int tdpd_flag = 0; int mesont_flag = 0; int sp_flag = 0; int x0_flag = 0; int smd_flag = 0; int damage_flag = 0; int contact_radius_flag = 0; int smd_data_9_flag = 0; int smd_stress_flag = 0; int eff_plastic_strain_flag = 0; int eff_plastic_strain_rate_flag = 0; double pdscale = 1.0; int maxspecial = 1; int nmolecule = 0; int nivector = 0; int ndvector = 0; int nextra_grow = 0; int nextra_restart = 0; int nextra_border = 0; int nextra_grow_max = 0; int nextra_restart_max = 0; int nextra_border_max = 0; int nextra_store = 0; int map_style = Atom::MAP_NONE; int map_user = 0; tagint map_tag_max = -1; // properties X that aren't controlled by an equivalent X_flag bool has_type = true; bool has_mask = true; bool has_image = true; bool has_x = true; bool has_v = true; bool has_f = true; bool has_bonds = false; bool has_angles = false; bool has_dihedral = false; bool has_improper = false; bool has_ivname = false; bool has_dvname = false; bool has_ianame = false; bool has_daname = false; bool has_mass = false; bool has_mass_setflag = false; bool has_nspecial = false; bool has_special = false; bool has_extra_grow = false; bool has_extra_restart = false; bool has_extra_border = false; bool has_extra = false; bool has_sametag = false; }; #define ASSERT_ARRAY_ALLOCATED(ptr, enabled) \ if (enabled) { \ ASSERT_NE(ptr, nullptr); \ } else { \ ASSERT_EQ(ptr, nullptr); \ } void ASSERT_ATOM_STATE_EQ(Atom *atom, const AtomState &expected) { ASSERT_THAT(std::string(atom->atom_style), Eq(expected.atom_style)); ASSERT_NE(atom->avec, nullptr); ASSERT_EQ(atom->natoms, expected.natoms); ASSERT_EQ(atom->nlocal, expected.nlocal); ASSERT_EQ(atom->nghost, expected.nghost); ASSERT_EQ(atom->nmax == 1, expected.nmax == 1); ASSERT_EQ(atom->tag_enable, expected.tag_enable); ASSERT_EQ(atom->molecular, expected.molecular); ASSERT_EQ(atom->nellipsoids, expected.nellipsoids); ASSERT_EQ(atom->nlines, expected.nlines); ASSERT_EQ(atom->ntris, expected.ntris); ASSERT_EQ(atom->nbodies, expected.nbodies); ASSERT_EQ(atom->nbonds, expected.nbonds); ASSERT_EQ(atom->nangles, expected.nangles); ASSERT_EQ(atom->ndihedrals, expected.ndihedrals); ASSERT_EQ(atom->nimpropers, expected.nimpropers); ASSERT_EQ(atom->ntypes, expected.ntypes); ASSERT_EQ(atom->nbondtypes, expected.nbondtypes); ASSERT_EQ(atom->nangletypes, expected.nangletypes); ASSERT_EQ(atom->ndihedraltypes, expected.ndihedraltypes); ASSERT_EQ(atom->nimpropertypes, expected.nimpropertypes); ASSERT_EQ(atom->bond_per_atom, expected.bond_per_atom); ASSERT_EQ(atom->angle_per_atom, expected.angle_per_atom); ASSERT_EQ(atom->dihedral_per_atom, expected.dihedral_per_atom); ASSERT_EQ(atom->improper_per_atom, expected.improper_per_atom); ASSERT_EQ(atom->extra_bond_per_atom, expected.extra_bond_per_atom); ASSERT_EQ(atom->extra_angle_per_atom, expected.extra_angle_per_atom); ASSERT_EQ(atom->extra_dihedral_per_atom, expected.extra_dihedral_per_atom); ASSERT_EQ(atom->extra_improper_per_atom, expected.extra_improper_per_atom); ASSERT_EQ(atom->sphere_flag, expected.sphere_flag); ASSERT_EQ(atom->ellipsoid_flag, expected.ellipsoid_flag); ASSERT_EQ(atom->line_flag, expected.line_flag); ASSERT_EQ(atom->tri_flag, expected.tri_flag); ASSERT_EQ(atom->body_flag, expected.body_flag); ASSERT_EQ(atom->peri_flag, expected.peri_flag); ASSERT_EQ(atom->electron_flag, expected.electron_flag); ASSERT_EQ(atom->wavepacket_flag, expected.wavepacket_flag); ASSERT_EQ(atom->sph_flag, expected.sph_flag); ASSERT_EQ(atom->molecule_flag, expected.molecule_flag); ASSERT_EQ(atom->molindex_flag, expected.molindex_flag); ASSERT_EQ(atom->molatom_flag, expected.molatom_flag); ASSERT_EQ(atom->q_flag, expected.q_flag); ASSERT_EQ(atom->mu_flag, expected.mu_flag); ASSERT_EQ(atom->rmass_flag, expected.rmass_flag); ASSERT_EQ(atom->radius_flag, expected.radius_flag); ASSERT_EQ(atom->omega_flag, expected.omega_flag); ASSERT_EQ(atom->torque_flag, expected.torque_flag); ASSERT_EQ(atom->angmom_flag, expected.angmom_flag); ASSERT_EQ(atom->vfrac_flag, expected.vfrac_flag); ASSERT_EQ(atom->spin_flag, expected.spin_flag); ASSERT_EQ(atom->eradius_flag, expected.eradius_flag); ASSERT_EQ(atom->ervel_flag, expected.ervel_flag); ASSERT_EQ(atom->erforce_flag, expected.erforce_flag); ASSERT_EQ(atom->cs_flag, expected.cs_flag); ASSERT_EQ(atom->csforce_flag, expected.csforce_flag); ASSERT_EQ(atom->vforce_flag, expected.vforce_flag); ASSERT_EQ(atom->ervelforce_flag, expected.ervelforce_flag); ASSERT_EQ(atom->etag_flag, expected.etag_flag); ASSERT_EQ(atom->rho_flag, expected.rho_flag); ASSERT_EQ(atom->esph_flag, expected.esph_flag); ASSERT_EQ(atom->cv_flag, expected.cv_flag); ASSERT_EQ(atom->vest_flag, expected.vest_flag); ASSERT_EQ(atom->dpd_flag, expected.dpd_flag); ASSERT_EQ(atom->edpd_flag, expected.edpd_flag); ASSERT_EQ(atom->tdpd_flag, expected.tdpd_flag); ASSERT_EQ(atom->mesont_flag, expected.mesont_flag); ASSERT_EQ(atom->sp_flag, expected.sp_flag); ASSERT_EQ(atom->x0_flag, expected.x0_flag); ASSERT_EQ(atom->smd_flag, expected.smd_flag); ASSERT_EQ(atom->damage_flag, expected.damage_flag); ASSERT_EQ(atom->contact_radius_flag, expected.contact_radius_flag); ASSERT_EQ(atom->smd_data_9_flag, expected.smd_data_9_flag); ASSERT_EQ(atom->smd_stress_flag, expected.smd_stress_flag); ASSERT_EQ(atom->eff_plastic_strain_flag, expected.eff_plastic_strain_flag); ASSERT_EQ(atom->eff_plastic_strain_rate_flag, expected.eff_plastic_strain_rate_flag); ASSERT_EQ(atom->pdscale, expected.pdscale); ASSERT_ARRAY_ALLOCATED(atom->tag, expected.tag_enable); ASSERT_ARRAY_ALLOCATED(atom->type, expected.has_type); ASSERT_ARRAY_ALLOCATED(atom->mask, expected.has_mask); ASSERT_ARRAY_ALLOCATED(atom->image, expected.has_image); ASSERT_ARRAY_ALLOCATED(atom->x, expected.has_x); ASSERT_ARRAY_ALLOCATED(atom->v, expected.has_v); ASSERT_ARRAY_ALLOCATED(atom->f, expected.has_f); ASSERT_ARRAY_ALLOCATED(atom->q, expected.q_flag); ASSERT_ARRAY_ALLOCATED(atom->mu, expected.mu_flag); ASSERT_ARRAY_ALLOCATED(atom->omega, expected.omega_flag); ASSERT_ARRAY_ALLOCATED(atom->angmom, expected.angmom_flag); ASSERT_ARRAY_ALLOCATED(atom->torque, expected.torque_flag); ASSERT_ARRAY_ALLOCATED(atom->radius, expected.radius_flag); ASSERT_ARRAY_ALLOCATED(atom->rmass, expected.rmass_flag); ASSERT_ARRAY_ALLOCATED(atom->ellipsoid, expected.ellipsoid_flag); ASSERT_ARRAY_ALLOCATED(atom->line, expected.line_flag); ASSERT_ARRAY_ALLOCATED(atom->tri, expected.tri_flag); ASSERT_ARRAY_ALLOCATED(atom->body, expected.body_flag); ASSERT_ARRAY_ALLOCATED(atom->molecule, expected.molecule_flag); ASSERT_ARRAY_ALLOCATED(atom->molindex, expected.molindex_flag); ASSERT_ARRAY_ALLOCATED(atom->molatom, expected.molatom_flag); ASSERT_ARRAY_ALLOCATED(atom->num_bond, expected.has_bonds); ASSERT_ARRAY_ALLOCATED(atom->bond_type, expected.has_bonds); ASSERT_ARRAY_ALLOCATED(atom->bond_atom, expected.has_bonds); ASSERT_ARRAY_ALLOCATED(atom->num_angle, expected.has_angles); ASSERT_ARRAY_ALLOCATED(atom->angle_type, expected.has_angles); ASSERT_ARRAY_ALLOCATED(atom->angle_atom1, expected.has_angles); ASSERT_ARRAY_ALLOCATED(atom->angle_atom2, expected.has_angles); ASSERT_ARRAY_ALLOCATED(atom->angle_atom3, expected.has_angles); ASSERT_ARRAY_ALLOCATED(atom->num_dihedral, expected.has_dihedral); ASSERT_ARRAY_ALLOCATED(atom->dihedral_type, expected.has_dihedral); ASSERT_ARRAY_ALLOCATED(atom->dihedral_atom1, expected.has_dihedral); ASSERT_ARRAY_ALLOCATED(atom->dihedral_atom2, expected.has_dihedral); ASSERT_ARRAY_ALLOCATED(atom->dihedral_atom3, expected.has_dihedral); ASSERT_ARRAY_ALLOCATED(atom->dihedral_atom4, expected.has_dihedral); ASSERT_ARRAY_ALLOCATED(atom->num_improper, expected.has_improper); ASSERT_ARRAY_ALLOCATED(atom->improper_type, expected.has_improper); ASSERT_ARRAY_ALLOCATED(atom->improper_atom1, expected.has_improper); ASSERT_ARRAY_ALLOCATED(atom->improper_atom2, expected.has_improper); ASSERT_ARRAY_ALLOCATED(atom->improper_atom3, expected.has_improper); ASSERT_ARRAY_ALLOCATED(atom->improper_atom4, expected.has_improper); ASSERT_EQ(atom->maxspecial, expected.maxspecial); ASSERT_ARRAY_ALLOCATED(atom->nspecial, expected.has_nspecial); ASSERT_ARRAY_ALLOCATED(atom->special, expected.has_special); // currently ignored ASSERT_ARRAY_ALLOCATED(atom->vfrac, false); ASSERT_ARRAY_ALLOCATED(atom->s0, false); ASSERT_ARRAY_ALLOCATED(atom->x0, false); ASSERT_ARRAY_ALLOCATED(atom->sp, false); ASSERT_ARRAY_ALLOCATED(atom->fm, false); ASSERT_ARRAY_ALLOCATED(atom->fm_long, false); ASSERT_ARRAY_ALLOCATED(atom->spin, false); ASSERT_ARRAY_ALLOCATED(atom->eradius, false); ASSERT_ARRAY_ALLOCATED(atom->ervel, false); ASSERT_ARRAY_ALLOCATED(atom->erforce, false); ASSERT_ARRAY_ALLOCATED(atom->ervelforce, false); ASSERT_ARRAY_ALLOCATED(atom->cs, false); ASSERT_ARRAY_ALLOCATED(atom->csforce, false); ASSERT_ARRAY_ALLOCATED(atom->vforce, false); ASSERT_ARRAY_ALLOCATED(atom->etag, false); ASSERT_ARRAY_ALLOCATED(atom->uCond, false); ASSERT_ARRAY_ALLOCATED(atom->uMech, false); ASSERT_ARRAY_ALLOCATED(atom->uChem, false); ASSERT_ARRAY_ALLOCATED(atom->uCG, false); ASSERT_ARRAY_ALLOCATED(atom->uCGnew, false); ASSERT_ARRAY_ALLOCATED(atom->duChem, false); ASSERT_ARRAY_ALLOCATED(atom->dpdTheta, false); ASSERT_ARRAY_ALLOCATED(atom->cc, false); ASSERT_ARRAY_ALLOCATED(atom->cc_flux, false); ASSERT_ARRAY_ALLOCATED(atom->edpd_temp, false); ASSERT_ARRAY_ALLOCATED(atom->edpd_flux, false); ASSERT_ARRAY_ALLOCATED(atom->edpd_cv, false); ASSERT_ARRAY_ALLOCATED(atom->length, false); ASSERT_ARRAY_ALLOCATED(atom->buckling, false); ASSERT_ARRAY_ALLOCATED(atom->bond_nt, false); ASSERT_ARRAY_ALLOCATED(atom->contact_radius, false); ASSERT_ARRAY_ALLOCATED(atom->smd_data_9, false); ASSERT_ARRAY_ALLOCATED(atom->smd_stress, false); ASSERT_ARRAY_ALLOCATED(atom->eff_plastic_strain, false); ASSERT_ARRAY_ALLOCATED(atom->eff_plastic_strain_rate, false); ASSERT_ARRAY_ALLOCATED(atom->damage, false); ASSERT_ARRAY_ALLOCATED(atom->rho, false); ASSERT_ARRAY_ALLOCATED(atom->drho, false); ASSERT_ARRAY_ALLOCATED(atom->esph, false); ASSERT_ARRAY_ALLOCATED(atom->desph, false); ASSERT_ARRAY_ALLOCATED(atom->cv, false); ASSERT_ARRAY_ALLOCATED(atom->vest, false); ASSERT_EQ(atom->nmolecule, expected.nmolecule); ASSERT_ARRAY_ALLOCATED(atom->molecules, expected.nmolecule > 0); ASSERT_EQ(atom->nivector, expected.nivector); ASSERT_EQ(atom->ndvector, expected.ndvector); ASSERT_ARRAY_ALLOCATED(atom->ivname, expected.has_ivname); ASSERT_ARRAY_ALLOCATED(atom->dvname, expected.has_dvname); ASSERT_ARRAY_ALLOCATED(atom->ianame, expected.has_ianame); ASSERT_ARRAY_ALLOCATED(atom->daname, expected.has_daname); ASSERT_ARRAY_ALLOCATED(atom->mass, expected.has_mass); ASSERT_ARRAY_ALLOCATED(atom->mass_setflag, expected.has_mass_setflag); ASSERT_EQ(atom->nextra_grow, expected.nextra_grow); ASSERT_EQ(atom->nextra_restart, expected.nextra_restart); ASSERT_EQ(atom->nextra_border, expected.nextra_border); ASSERT_EQ(atom->nextra_grow_max, expected.nextra_grow_max); ASSERT_EQ(atom->nextra_restart_max, expected.nextra_restart_max); ASSERT_EQ(atom->nextra_border_max, expected.nextra_border_max); ASSERT_EQ(atom->nextra_store, expected.nextra_store); ASSERT_ARRAY_ALLOCATED(atom->extra_grow, expected.has_extra_grow); ASSERT_ARRAY_ALLOCATED(atom->extra_restart, expected.has_extra_restart); ASSERT_ARRAY_ALLOCATED(atom->extra_border, expected.has_extra_border); ASSERT_ARRAY_ALLOCATED(atom->extra, expected.has_extra); ASSERT_ARRAY_ALLOCATED(atom->sametag, expected.has_sametag); ASSERT_EQ(atom->map_style, expected.map_style); ASSERT_EQ(atom->map_user, expected.map_user); ASSERT_EQ(atom->map_tag_max, expected.map_tag_max); } TEST_F(AtomStyleTest, atomic_is_default) { AtomState expected; expected.atom_style = "atomic"; expected.molecular = Atom::ATOMIC; expected.tag_enable = 1; expected.has_type = true; expected.has_mask = true; expected.has_image = true; expected.has_x = true; expected.has_v = true; expected.has_f = true; ASSERT_ATOM_STATE_EQ(lmp->atom, expected); } TEST_F(AtomStyleTest, atomic_after_charge) { AtomState expected; expected.atom_style = "atomic"; expected.molecular = Atom::ATOMIC; expected.tag_enable = 1; expected.has_type = true; expected.has_mask = true; expected.has_image = true; expected.has_x = true; expected.has_v = true; expected.has_f = true; BEGIN_HIDE_OUTPUT(); command("atom_style charge"); command("atom_style atomic"); END_HIDE_OUTPUT(); ASSERT_ATOM_STATE_EQ(lmp->atom, expected); } TEST_F(AtomStyleTest, atomic) { BEGIN_HIDE_OUTPUT(); command("atom_modify map hash"); command("create_box 2 box"); command("create_atoms 1 single -2.0 2.0 0.1"); command("create_atoms 1 single -2.0 -2.0 -0.1"); command("create_atoms 2 single 2.0 2.0 -0.1"); command("create_atoms 2 single 2.0 -2.0 0.1"); command("mass 1 4.0"); command("mass 2 2.4"); command("pair_coeff * *"); END_HIDE_OUTPUT(); 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, Atom::ATOMIC); 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, Atom::MAP_HASH); ASSERT_EQ(lmp->atom->map_user, 2); ASSERT_EQ(lmp->atom->map_tag_max, 4); BEGIN_HIDE_OUTPUT(); command("pair_coeff * *"); command("write_data test_atom_styles.data nocoeff"); command("clear"); command("atom_style atomic"); command("pair_style zero 4.0"); command("atom_modify map array"); command("units real"); command("read_data test_atom_styles.data"); END_HIDE_OUTPUT(); 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, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 2); auto x = lmp->atom->x; auto v = lmp->atom->v; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON); EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON); ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 4); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); BEGIN_HIDE_OUTPUT(); command("pair_coeff * *"); command("group two id 2:4:2"); command("delete_atoms group two compress no"); command("write_restart test_atom_styles.restart"); command("clear"); command("read_restart test_atom_styles.restart"); END_HIDE_OUTPUT(); 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, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); x = lmp->atom->x; v = lmp->atom->v; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON); EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON); ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 3); BEGIN_HIDE_OUTPUT(); command("reset_atom_ids"); END_HIDE_OUTPUT(); ASSERT_EQ(lmp->atom->map_tag_max, 2); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); BEGIN_HIDE_OUTPUT(); command("comm_style tiled"); command("change_box all triclinic"); command("replicate 2 2 2"); END_HIDE_OUTPUT(); ASSERT_EQ(lmp->atom->map_tag_max, 16); x = lmp->atom->x; tag = lmp->atom->tag; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(2)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(3)][0], 6.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(4)][0], 10.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(5)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][1], 10.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][1], 10.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(7)][0], 6.0, EPSILON); EXPECT_NEAR(x[GETIDX(7)][1], 10.0, EPSILON); EXPECT_NEAR(x[GETIDX(7)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(8)][0], 10.0, EPSILON); EXPECT_NEAR(x[GETIDX(8)][1], 10.0, EPSILON); EXPECT_NEAR(x[GETIDX(8)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(9)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(9)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(9)][2], 8.1, EPSILON); EXPECT_NEAR(x[GETIDX(10)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(10)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(10)][2], 7.9, EPSILON); EXPECT_NEAR(x[GETIDX(11)][0], 6.0, EPSILON); EXPECT_NEAR(x[GETIDX(11)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(11)][2], 8.1, EPSILON); EXPECT_NEAR(x[GETIDX(12)][0], 10.0, EPSILON); EXPECT_NEAR(x[GETIDX(12)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(12)][2], 7.9, EPSILON); EXPECT_NEAR(x[GETIDX(13)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(13)][1], 10.0, EPSILON); EXPECT_NEAR(x[GETIDX(13)][2], 8.1, EPSILON); EXPECT_NEAR(x[GETIDX(14)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(14)][1], 10.0, EPSILON); EXPECT_NEAR(x[GETIDX(14)][2], 7.9, EPSILON); EXPECT_NEAR(x[GETIDX(15)][0], 6.0, EPSILON); EXPECT_NEAR(x[GETIDX(15)][1], 10.0, EPSILON); EXPECT_NEAR(x[GETIDX(15)][2], 8.1, EPSILON); EXPECT_NEAR(x[GETIDX(16)][0], 10.0, EPSILON); EXPECT_NEAR(x[GETIDX(16)][1], 10.0, EPSILON); EXPECT_NEAR(x[GETIDX(16)][2], 7.9, EPSILON); } TEST_F(AtomStyleTest, charge) { BEGIN_HIDE_OUTPUT(); command("atom_style charge"); END_HIDE_OUTPUT(); AtomState expected; expected.atom_style = "charge"; expected.molecular = Atom::ATOMIC; expected.tag_enable = 1; expected.has_type = true; expected.has_image = true; expected.has_mask = true; expected.has_x = true; expected.has_v = true; expected.has_f = true; expected.q_flag = 1; ASSERT_ATOM_STATE_EQ(lmp->atom, expected); BEGIN_HIDE_OUTPUT(); command("create_box 2 box"); command("create_atoms 1 single -2.0 2.0 0.1"); command("create_atoms 1 single -2.0 -2.0 -0.1"); command("create_atoms 2 single 2.0 2.0 -0.1"); command("create_atoms 2 single 2.0 -2.0 0.1"); command("mass 1 4.0"); command("mass 2 2.4"); command("set atom 1 charge -0.5"); command("set atom 2 charge 0.5"); command("set atom 3 charge -1.0"); command("set atom 4 charge 1.0"); command("pair_coeff * *"); END_HIDE_OUTPUT(); 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, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_NE(lmp->atom->mass, nullptr); ASSERT_NE(lmp->atom->mass_setflag, nullptr); BEGIN_HIDE_OUTPUT(); command("pair_coeff * *"); command("write_data test_atom_styles.data nocoeff"); command("clear"); command("atom_style charge"); command("pair_style zero 4.0"); command("units real"); command("atom_modify map array"); command("read_data test_atom_styles.data"); END_HIDE_OUTPUT(); 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, Atom::ATOMIC); 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, Atom::MAP_ARRAY); 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; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON); EXPECT_NEAR(q[GETIDX(2)], 0.5, EPSILON); EXPECT_NEAR(q[GETIDX(3)], -1.0, EPSILON); EXPECT_NEAR(q[GETIDX(4)], 1.0, EPSILON); EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON); EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON); ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); BEGIN_HIDE_OUTPUT(); command("pair_coeff * *"); command("group two id 2:4:2"); command("delete_atoms group two compress no"); command("write_restart test_atom_styles.restart"); command("clear"); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); command("read_restart test_atom_styles.restart"); END_HIDE_OUTPUT(); 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, Atom::ATOMIC); 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; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON); EXPECT_NEAR(q[GETIDX(3)], -1.0, EPSILON); EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON); EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON); ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); BEGIN_HIDE_OUTPUT(); command("reset_atom_ids"); command("change_box all triclinic"); command("replicate 2 2 2 bbox"); END_HIDE_OUTPUT(); ASSERT_EQ(lmp->atom->map_tag_max, 16); q = lmp->atom->q; EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON); EXPECT_NEAR(q[GETIDX(2)], -1.0, EPSILON); EXPECT_NEAR(q[GETIDX(3)], -0.5, EPSILON); EXPECT_NEAR(q[GETIDX(4)], -1.0, EPSILON); EXPECT_NEAR(q[GETIDX(5)], -0.5, EPSILON); EXPECT_NEAR(q[GETIDX(6)], -1.0, EPSILON); EXPECT_NEAR(q[GETIDX(7)], -0.5, EPSILON); EXPECT_NEAR(q[GETIDX(8)], -1.0, EPSILON); EXPECT_NEAR(q[GETIDX(9)], -0.5, EPSILON); EXPECT_NEAR(q[GETIDX(10)], -1.0, EPSILON); EXPECT_NEAR(q[GETIDX(11)], -0.5, EPSILON); EXPECT_NEAR(q[GETIDX(12)], -1.0, EPSILON); EXPECT_NEAR(q[GETIDX(13)], -0.5, EPSILON); EXPECT_NEAR(q[GETIDX(14)], -1.0, EPSILON); EXPECT_NEAR(q[GETIDX(15)], -0.5, EPSILON); EXPECT_NEAR(q[GETIDX(16)], -1.0, EPSILON); } TEST_F(AtomStyleTest, sphere) { BEGIN_HIDE_OUTPUT(); command("atom_style sphere"); END_HIDE_OUTPUT(); AtomState expected; expected.atom_style = "sphere"; expected.molecular = Atom::ATOMIC; expected.tag_enable = 1; expected.sphere_flag = 1; expected.rmass_flag = 1; expected.radius_flag = 1; expected.omega_flag = 1; expected.torque_flag = 1; expected.has_type = true; expected.has_mask = true; expected.has_image = true; expected.has_x = true; expected.has_v = true; expected.has_f = true; ASSERT_ATOM_STATE_EQ(lmp->atom, expected); BEGIN_HIDE_OUTPUT(); command("create_box 2 box"); command("create_atoms 1 single -2.0 2.0 0.1"); command("create_atoms 1 single -2.0 -2.0 -0.1"); command("create_atoms 2 single 2.0 2.0 -0.1"); command("create_atoms 2 single 2.0 -2.0 0.1"); command("set atom 1 mass 4.0"); command("set atom 2 mass 4.0"); command("set atom 3 mass 2.4"); command("set atom 4 mass 2.4"); command("set atom 1 omega -0.5 0.1 0.1"); command("set atom 2 omega 0.5 -0.1 -0.1"); command("set atom 3 omega -1.0 0.0 0.0"); command("set atom 4 omega 0.0 1.0 0.0"); command("pair_coeff * *"); END_HIDE_OUTPUT(); 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, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_EQ(lmp->atom->mass, nullptr); ASSERT_EQ(lmp->atom->mass_setflag, nullptr); BEGIN_HIDE_OUTPUT(); command("pair_coeff * *"); command("write_data test_atom_styles.data nocoeff"); command("clear"); command("atom_style sphere"); command("pair_style zero 4.0"); command("units real"); command("atom_modify map array"); command("read_data test_atom_styles.data"); END_HIDE_OUTPUT(); 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, Atom::ATOMIC); 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, Atom::MAP_ARRAY); 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; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON); EXPECT_NEAR(rmass[GETIDX(2)], 4.0, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); EXPECT_NEAR(omega[GETIDX(1)][0], -0.5, EPSILON); EXPECT_NEAR(omega[GETIDX(1)][1], 0.1, EPSILON); EXPECT_NEAR(omega[GETIDX(1)][2], 0.1, EPSILON); EXPECT_NEAR(omega[GETIDX(2)][0], 0.5, EPSILON); EXPECT_NEAR(omega[GETIDX(2)][1], -0.1, EPSILON); EXPECT_NEAR(omega[GETIDX(2)][2], -0.1, EPSILON); EXPECT_NEAR(omega[GETIDX(3)][0], -1.0, EPSILON); EXPECT_NEAR(omega[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(omega[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(omega[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(omega[GETIDX(4)][1], 1.0, EPSILON); EXPECT_NEAR(omega[GETIDX(4)][2], 0.0, EPSILON); BEGIN_HIDE_OUTPUT(); command("pair_coeff * *"); command("group two id 2:4:2"); command("delete_atoms group two compress no"); command("write_restart test_atom_styles.restart"); command("clear"); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); command("read_restart test_atom_styles.restart"); command("replicate 1 1 2"); command("reset_atom_ids"); END_HIDE_OUTPUT(); 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, Atom::ATOMIC); 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; EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON); EXPECT_NEAR(rmass[GETIDX(2)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 4.0, EPSILON); EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); EXPECT_NEAR(omega[GETIDX(1)][0], -0.5, EPSILON); EXPECT_NEAR(omega[GETIDX(1)][1], 0.1, EPSILON); EXPECT_NEAR(omega[GETIDX(1)][2], 0.1, EPSILON); EXPECT_NEAR(omega[GETIDX(2)][0], -1.0, EPSILON); EXPECT_NEAR(omega[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(omega[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(omega[GETIDX(3)][0], -0.5, EPSILON); EXPECT_NEAR(omega[GETIDX(3)][1], 0.1, EPSILON); EXPECT_NEAR(omega[GETIDX(3)][2], 0.1, EPSILON); EXPECT_NEAR(omega[GETIDX(4)][0], -1.0, EPSILON); EXPECT_NEAR(omega[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(omega[GETIDX(4)][2], 0.0, EPSILON); } TEST_F(AtomStyleTest, ellipsoid) { if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP(); BEGIN_HIDE_OUTPUT(); command("atom_style ellipsoid"); END_HIDE_OUTPUT(); AtomState expected; expected.atom_style = "ellipsoid"; expected.molecular = Atom::ATOMIC; expected.tag_enable = 1; expected.ellipsoid_flag = 1; expected.rmass_flag = 1; expected.angmom_flag = 1; expected.torque_flag = 1; expected.has_type = true; expected.has_mask = true; expected.has_image = true; expected.has_x = true; expected.has_v = true; expected.has_f = true; ASSERT_ATOM_STATE_EQ(lmp->atom, expected); BEGIN_HIDE_OUTPUT(); command("create_box 3 box"); command("create_atoms 1 single -2.0 2.0 0.1"); command("create_atoms 1 single -2.0 -2.0 -0.1"); command("create_atoms 2 single 2.0 2.0 -0.1"); command("create_atoms 2 single 2.0 -2.0 0.1"); command("create_atoms 3 single 2.0 2.0 -2.1"); command("create_atoms 3 single 2.0 -2.0 2.1"); command("set type 1 mass 4.0"); command("set type 2 mass 2.4"); command("set type 3 mass 4.4"); command("set type 1 shape 1.0 1.0 1.0"); command("set type 2 shape 3.0 0.8 1.1"); command("set atom 1 quat 1.0 0.0 0.0 0.0"); command("set atom 2 quat 0.0 1.0 0.0 90.0"); command("set atom 3 quat 1.0 0.0 1.0 30.0"); command("set atom 4 quat 1.0 1.0 1.0 60.0"); command("pair_coeff * *"); END_HIDE_OUTPUT(); 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, Atom::ATOMIC); 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); BEGIN_HIDE_OUTPUT(); command("write_data test_atom_styles.data nocoeff"); command("clear"); command("atom_style ellipsoid"); command("pair_style zero 4.0"); command("units real"); command("atom_modify map array"); command("read_data test_atom_styles.data"); command("pair_coeff * *"); END_HIDE_OUTPUT(); 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, Atom::ATOMIC); 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, Atom::MAP_ARRAY); 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; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON); EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON); EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); 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); EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON); EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON); EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON); EXPECT_NEAR(bonus[1].shape[0], 0.5, EPSILON); EXPECT_NEAR(bonus[1].shape[1], 0.5, EPSILON); EXPECT_NEAR(bonus[1].shape[2], 0.5, EPSILON); EXPECT_NEAR(bonus[2].shape[0], 1.5, EPSILON); EXPECT_NEAR(bonus[2].shape[1], 0.4, EPSILON); EXPECT_NEAR(bonus[2].shape[2], 0.55, EPSILON); EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON); EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON); EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON); EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[0], sqrt(0.5), EPSILON); EXPECT_NEAR(bonus[1].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[2], sqrt(0.5), EPSILON); EXPECT_NEAR(bonus[1].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[0], 0.9351131265310294, EPSILON); EXPECT_NEAR(bonus[2].quat[1], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[3], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[3].quat[0], sqrt(0.5), EPSILON); EXPECT_NEAR(bonus[3].quat[1], sqrt(5.0 / 30.0), EPSILON); EXPECT_NEAR(bonus[3].quat[2], sqrt(5.0 / 30.0), EPSILON); EXPECT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), EPSILON); BEGIN_HIDE_OUTPUT(); command("group two id 2:4:2"); command("delete_atoms group two compress no"); command("write_restart test_atom_styles.restart"); command("clear"); command("read_restart test_atom_styles.restart"); command("comm_style tiled"); command("replicate 1 1 2 bbox"); END_HIDE_OUTPUT(); 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, Atom::ATOMIC); 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); EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(7)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(9)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(11)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(12)], 4.4, EPSILON); EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON); EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON); EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON); EXPECT_NEAR(bonus[1].shape[0], 1.5, EPSILON); EXPECT_NEAR(bonus[1].shape[1], 0.4, EPSILON); EXPECT_NEAR(bonus[1].shape[2], 0.55, EPSILON); EXPECT_NEAR(bonus[2].shape[0], 0.5, EPSILON); EXPECT_NEAR(bonus[2].shape[1], 0.5, EPSILON); EXPECT_NEAR(bonus[2].shape[2], 0.5, EPSILON); EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON); EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON); EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON); EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[0], 0.9351131265310294, EPSILON); EXPECT_NEAR(bonus[1].quat[1], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[1].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[3], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[2].quat[0], 1.0, EPSILON); EXPECT_NEAR(bonus[2].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[3].quat[0], 0.9351131265310294, EPSILON); EXPECT_NEAR(bonus[3].quat[1], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[3].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON); BEGIN_HIDE_OUTPUT(); command("reset_atom_ids"); END_HIDE_OUTPUT(); 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); EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(2)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(4)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(5)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(7)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(8)], 4.4, EPSILON); EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON); EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON); EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON); EXPECT_NEAR(bonus[1].shape[0], 1.5, EPSILON); EXPECT_NEAR(bonus[1].shape[1], 0.4, EPSILON); EXPECT_NEAR(bonus[1].shape[2], 0.55, EPSILON); EXPECT_NEAR(bonus[2].shape[0], 0.5, EPSILON); EXPECT_NEAR(bonus[2].shape[1], 0.5, EPSILON); EXPECT_NEAR(bonus[2].shape[2], 0.5, EPSILON); EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON); EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON); EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON); EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[0], 0.9351131265310294, EPSILON); EXPECT_NEAR(bonus[1].quat[1], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[1].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[3], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[2].quat[0], 1.0, EPSILON); EXPECT_NEAR(bonus[2].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[3].quat[0], 0.9351131265310294, EPSILON); EXPECT_NEAR(bonus[3].quat[1], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[3].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON); } TEST_F(AtomStyleTest, line) { if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP(); BEGIN_HIDE_OUTPUT(); command("dimension 2"); command("atom_style line"); END_HIDE_OUTPUT(); AtomState expected; expected.atom_style = "line"; expected.molecular = Atom::ATOMIC; expected.tag_enable = 1; expected.sphere_flag = 1; expected.molecule_flag = 1; expected.line_flag = 1; expected.rmass_flag = 1; expected.radius_flag = 1; expected.omega_flag = 1; expected.torque_flag = 1; expected.has_type = true; expected.has_mask = true; expected.has_image = true; expected.has_x = true; expected.has_v = true; expected.has_f = true; ASSERT_ATOM_STATE_EQ(lmp->atom, expected); BEGIN_HIDE_OUTPUT(); command("create_box 3 box"); command("create_atoms 1 single -2.0 2.0 0.0"); command("create_atoms 1 single -2.0 -2.0 0.0"); command("create_atoms 2 single 2.0 2.0 0.0"); command("create_atoms 2 single 2.0 -2.0 0.0"); command("create_atoms 3 single 3.0 0.0 0.0"); command("create_atoms 3 single 0.0 -3.0 0.0"); command("set type 1 mass 4.0"); command("set type 2 mass 2.4"); command("set type 3 mass 4.4"); command("set type 1 length 2.0"); command("set type 2 length 3.0"); command("set atom 1 theta 0.0"); command("set atom 2 theta 90.0"); command("set atom 3 theta 30.0"); command("set atom 4 theta 60.0"); command("pair_coeff * *"); END_HIDE_OUTPUT(); 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, Atom::ATOMIC); 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); BEGIN_HIDE_OUTPUT(); command("write_data test_atom_styles.data nocoeff"); command("clear"); command("dimension 2"); command("atom_style line"); command("pair_style zero 4.0"); command("units real"); command("atom_modify map array"); command("read_data test_atom_styles.data"); END_HIDE_OUTPUT(); 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, Atom::ATOMIC); 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, Atom::MAP_ARRAY); 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; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][2], 0.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][0], 3.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][1], 0.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][2], 0.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][0], 0.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][1], -3.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); 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); EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); EXPECT_NEAR(bonus[0].length, 2.0, EPSILON); EXPECT_NEAR(bonus[0].theta, 0.0, EPSILON); EXPECT_NEAR(bonus[1].length, 2.0, EPSILON); EXPECT_NEAR(bonus[1].theta, MathConst::MY_PI * 0.5, EPSILON); EXPECT_NEAR(bonus[2].length, 3.0, EPSILON); EXPECT_NEAR(bonus[2].theta, MathConst::MY_PI / 6.0, EPSILON); EXPECT_NEAR(bonus[3].length, 3.0, EPSILON); EXPECT_NEAR(bonus[3].theta, MathConst::MY_PI / 3.0, EPSILON); BEGIN_HIDE_OUTPUT(); command("pair_coeff * *"); command("group two id 2:4:2"); command("delete_atoms group two compress no"); command("write_restart test_atom_styles.restart"); command("clear"); command("read_restart test_atom_styles.restart"); command("comm_style tiled"); command("change_box all triclinic"); command("replicate 1 2 1 bbox"); END_HIDE_OUTPUT(); 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, Atom::ATOMIC); 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); EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(7)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(9)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(11)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(12)], 4.4, EPSILON); EXPECT_NEAR(bonus[0].length, 2.0, EPSILON); EXPECT_NEAR(bonus[0].theta, 0.0, EPSILON); EXPECT_NEAR(bonus[1].length, 3.0, EPSILON); EXPECT_NEAR(bonus[1].theta, MathConst::MY_PI / 6.0, EPSILON); EXPECT_NEAR(bonus[2].length, 2.0, EPSILON); EXPECT_NEAR(bonus[2].theta, 0.0, EPSILON); EXPECT_NEAR(bonus[3].length, 3.0, EPSILON); EXPECT_NEAR(bonus[3].theta, MathConst::MY_PI / 6.0, EPSILON); BEGIN_HIDE_OUTPUT(); command("reset_atom_ids"); END_HIDE_OUTPUT(); 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); EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(2)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(4)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(5)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(7)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(8)], 4.4, EPSILON); EXPECT_NEAR(bonus[0].length, 2.0, EPSILON); EXPECT_NEAR(bonus[0].theta, 0.0, EPSILON); EXPECT_NEAR(bonus[1].length, 3.0, EPSILON); EXPECT_NEAR(bonus[1].theta, MathConst::MY_PI / 6.0, EPSILON); EXPECT_NEAR(bonus[2].length, 2.0, EPSILON); EXPECT_NEAR(bonus[2].theta, 0.0, EPSILON); EXPECT_NEAR(bonus[3].length, 3.0, EPSILON); EXPECT_NEAR(bonus[3].theta, MathConst::MY_PI / 6.0, EPSILON); } TEST_F(AtomStyleTest, tri) { if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP(); BEGIN_HIDE_OUTPUT(); command("atom_style tri"); END_HIDE_OUTPUT(); AtomState expected; expected.atom_style = "tri"; expected.molecular = Atom::ATOMIC; expected.tag_enable = 1; expected.sphere_flag = 1; expected.molecule_flag = 1; expected.tri_flag = 1; expected.rmass_flag = 1; expected.radius_flag = 1; expected.omega_flag = 1; expected.angmom_flag = 1; expected.torque_flag = 1; expected.has_type = true; expected.has_mask = true; expected.has_image = true; expected.has_x = true; expected.has_v = true; expected.has_f = true; ASSERT_ATOM_STATE_EQ(lmp->atom, expected); BEGIN_HIDE_OUTPUT(); command("create_box 3 box"); command("create_atoms 1 single -2.0 2.0 0.1"); command("create_atoms 1 single -2.0 -2.0 -0.1"); command("create_atoms 2 single 2.0 2.0 -0.1"); command("create_atoms 2 single 2.0 -2.0 0.1"); command("create_atoms 3 single 2.0 2.0 -2.1"); command("create_atoms 3 single 2.0 -2.0 2.1"); command("set type 1 mass 4.0"); command("set type 2 mass 2.4"); command("set type 3 mass 4.4"); command("set type 1 tri 1.0"); command("set type 2 tri 1.5"); command("set atom 1 quat 1.0 0.0 0.0 0.0"); command("set atom 2 quat 0.0 1.0 0.0 90.0"); command("set atom 3 quat 1.0 0.0 1.0 30.0"); command("set atom 4 quat 1.0 1.0 1.0 60.0"); command("pair_coeff * *"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("tri")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 6); ASSERT_EQ(lmp->atom->ntris, 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, Atom::ATOMIC); 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->tri, nullptr); ASSERT_EQ(lmp->atom->mass_setflag, nullptr); BEGIN_HIDE_OUTPUT(); command("write_data test_atom_styles.data nocoeff"); command("clear"); command("atom_style tri"); command("pair_style zero 4.0"); command("units real"); command("atom_modify map array"); command("read_data test_atom_styles.data"); command("pair_coeff * *"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("tri")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 6); ASSERT_EQ(lmp->atom->nlocal, 6); ASSERT_EQ(lmp->atom->ntris, 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, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->tri_flag, 1); ASSERT_NE(lmp->atom->tri, nullptr); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); auto x = lmp->atom->x; auto v = lmp->atom->v; auto type = lmp->atom->type; auto tri = lmp->atom->tri; auto rmass = lmp->atom->rmass; auto radius = lmp->atom->radius; auto avec = (AtomVecTri *)lmp->atom->avec; auto bonus = avec->bonus; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON); EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON); EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); 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(tri[GETIDX(1)], 0); ASSERT_EQ(tri[GETIDX(2)], 1); ASSERT_EQ(tri[GETIDX(3)], 2); ASSERT_EQ(tri[GETIDX(4)], 3); ASSERT_EQ(tri[GETIDX(5)], -1); ASSERT_EQ(tri[GETIDX(6)], -1); EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); EXPECT_NEAR(radius[GETIDX(1)], 0.5773502691896258, EPSILON); EXPECT_NEAR(radius[GETIDX(2)], 0.5773502691896258, EPSILON); EXPECT_NEAR(radius[GETIDX(3)], 0.8660254037844390, EPSILON); EXPECT_NEAR(radius[GETIDX(4)], 0.8660254037844390, EPSILON); EXPECT_NEAR(radius[GETIDX(5)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(6)], 0.5, EPSILON); EXPECT_NEAR(bonus[0].inertia[0], 14.017974903242481, EPSILON); EXPECT_NEAR(bonus[0].inertia[1], 13.94589575227541, EPSILON); EXPECT_NEAR(bonus[0].inertia[2], 0.072258416330334363, EPSILON); EXPECT_NEAR(bonus[1].inertia[0], 13.982119044342252, EPSILON); EXPECT_NEAR(bonus[1].inertia[1], 13.945895752275419, EPSILON); EXPECT_NEAR(bonus[1].inertia[2], 0.10811427523057447, EPSILON); EXPECT_NEAR(bonus[2].inertia[0], 19.15175691481879, EPSILON); EXPECT_NEAR(bonus[2].inertia[1], 18.948744087979005, EPSILON); EXPECT_NEAR(bonus[2].inertia[2], 0.23541253382609079, EPSILON); EXPECT_NEAR(bonus[3].inertia[0], 19.018309360029388, EPSILON); EXPECT_NEAR(bonus[3].inertia[1], 18.948744087979012, EPSILON); EXPECT_NEAR(bonus[3].inertia[2], 0.36886008861549813, EPSILON); EXPECT_NEAR(bonus[0].quat[0], 0.66466395261228639, EPSILON); EXPECT_NEAR(bonus[0].quat[1], -0.26579965871355399, EPSILON); EXPECT_NEAR(bonus[0].quat[2], -0.64169714094040209, EPSILON); EXPECT_NEAR(bonus[0].quat[3], -0.27531282359251713, EPSILON); EXPECT_NEAR(bonus[1].quat[0], 0.63718542087921404, EPSILON); EXPECT_NEAR(bonus[1].quat[1], 0.66984067651944412, EPSILON); EXPECT_NEAR(bonus[1].quat[2], -0.26272786480888066, EPSILON); EXPECT_NEAR(bonus[1].quat[3], -0.27619246288035992, EPSILON); EXPECT_NEAR(bonus[2].quat[0], 0.70865471105868871, EPSILON); EXPECT_NEAR(bonus[2].quat[1], 0.40297854431552654, EPSILON); EXPECT_NEAR(bonus[2].quat[2], -0.56684324752832238, EPSILON); EXPECT_NEAR(bonus[2].quat[3], 0.11876668744732566, EPSILON); EXPECT_NEAR(bonus[3].quat[0], 0.55997606330452898, EPSILON); EXPECT_NEAR(bonus[3].quat[1], 0.69182747953492685, EPSILON); EXPECT_NEAR(bonus[3].quat[2], 0.072026021657128514, EPSILON); EXPECT_NEAR(bonus[3].quat[3], 0.45012642589672475, EPSILON); EXPECT_NEAR(bonus[0].c1[0], -0.0052525338293288905, EPSILON); EXPECT_NEAR(bonus[0].c1[1], -0.55767753582520529, EPSILON); EXPECT_NEAR(bonus[0].c1[2], 0.14933690186163631, EPSILON); EXPECT_NEAR(bonus[1].c1[0], 0.18561232929671426, EPSILON); EXPECT_NEAR(bonus[1].c1[1], 0.51379191773154387, EPSILON); EXPECT_NEAR(bonus[1].c1[2], 0.18681344121910506, EPSILON); EXPECT_NEAR(bonus[2].c1[0], -0.22123552085772166, EPSILON); EXPECT_NEAR(bonus[2].c1[1], -0.28372571379613187, EPSILON); EXPECT_NEAR(bonus[2].c1[2], 0.78775285695558617, EPSILON); EXPECT_NEAR(bonus[3].c1[0], -0.69845793336676587, EPSILON); EXPECT_NEAR(bonus[3].c1[1], 0.18083523090249506, EPSILON); EXPECT_NEAR(bonus[3].c1[2], 0.47901475403318056, EPSILON); EXPECT_NEAR(bonus[0].c2[0], 0.019602723119529659, EPSILON); EXPECT_NEAR(bonus[0].c2[1], 0.14942924536134222, EPSILON); EXPECT_NEAR(bonus[0].c2[2], -0.55733290519255385, EPSILON); EXPECT_NEAR(bonus[1].c2[0], 0.2208094914375279, EPSILON); EXPECT_NEAR(bonus[1].c2[1], -0.4849604211463005, EPSILON); EXPECT_NEAR(bonus[1].c2[2], 0.22223836695322477, EPSILON); EXPECT_NEAR(bonus[2].c2[0], 0.17705460333259249, EPSILON); EXPECT_NEAR(bonus[2].c2[1], -0.56674478453558153, EPSILON); EXPECT_NEAR(bonus[2].c2[2], -0.6304379562181005, EPSILON); EXPECT_NEAR(bonus[3].c2[0], 0.22007613459534958, EPSILON); EXPECT_NEAR(bonus[3].c2[1], -0.82388470022624394, EPSILON); EXPECT_NEAR(bonus[3].c2[2], -0.15093208974463557, EPSILON); EXPECT_NEAR(bonus[0].c3[0], -0.014350189290200811, EPSILON); EXPECT_NEAR(bonus[0].c3[1], 0.40824829046386302, EPSILON); EXPECT_NEAR(bonus[0].c3[2], 0.40799600333091751, EPSILON); EXPECT_NEAR(bonus[1].c3[0], -0.40642182073424188, EPSILON); EXPECT_NEAR(bonus[1].c3[1], -0.028831496585242929, EPSILON); EXPECT_NEAR(bonus[1].c3[2], -0.40905180817232945, EPSILON); EXPECT_NEAR(bonus[2].c3[0], 0.044180917525129149, EPSILON); EXPECT_NEAR(bonus[2].c3[1], 0.85047049833171351, EPSILON); EXPECT_NEAR(bonus[2].c3[2], -0.15731490073748589, EPSILON); EXPECT_NEAR(bonus[3].c3[0], 0.47838179877141634, EPSILON); EXPECT_NEAR(bonus[3].c3[1], 0.64304946932374796, EPSILON); EXPECT_NEAR(bonus[3].c3[2], -0.32808266428854477, EPSILON); BEGIN_HIDE_OUTPUT(); command("group two id 2:4:2"); command("delete_atoms group two compress no"); command("write_restart test_atom_styles.restart"); command("clear"); command("read_restart test_atom_styles.restart"); command("change_box all triclinic"); command("replicate 1 1 2"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("tri")); 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->ntris, 4); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); 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; tri = lmp->atom->tri; rmass = lmp->atom->rmass; radius = lmp->atom->radius; avec = (AtomVecTri *)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(tri[GETIDX(1)], 0); ASSERT_EQ(tri[GETIDX(3)], 1); ASSERT_EQ(tri[GETIDX(5)], -1); ASSERT_EQ(tri[GETIDX(6)], -1); ASSERT_EQ(tri[GETIDX(7)], 2); ASSERT_EQ(tri[GETIDX(9)], 3); ASSERT_EQ(tri[GETIDX(11)], -1); ASSERT_EQ(tri[GETIDX(12)], -1); EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(7)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(9)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(11)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(12)], 4.4, EPSILON); EXPECT_NEAR(radius[GETIDX(1)], 0.5773502691896258, EPSILON); EXPECT_NEAR(radius[GETIDX(3)], 0.8660254037844390, EPSILON); EXPECT_NEAR(radius[GETIDX(5)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(6)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(7)], 0.5773502691896258, EPSILON); EXPECT_NEAR(radius[GETIDX(9)], 0.8660254037844390, EPSILON); EXPECT_NEAR(radius[GETIDX(11)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(12)], 0.5, EPSILON); EXPECT_NEAR(bonus[0].inertia[0], 14.017974903242481, EPSILON); EXPECT_NEAR(bonus[0].inertia[1], 13.94589575227541, EPSILON); EXPECT_NEAR(bonus[0].inertia[2], 0.072258416330334363, EPSILON); EXPECT_NEAR(bonus[1].inertia[0], 19.15175691481879, EPSILON); EXPECT_NEAR(bonus[1].inertia[1], 18.948744087979005, EPSILON); EXPECT_NEAR(bonus[1].inertia[2], 0.23541253382609079, EPSILON); EXPECT_NEAR(bonus[2].inertia[0], 14.017974903242481, EPSILON); EXPECT_NEAR(bonus[2].inertia[1], 13.94589575227541, EPSILON); EXPECT_NEAR(bonus[2].inertia[2], 0.072258416330334363, EPSILON); EXPECT_NEAR(bonus[3].inertia[0], 19.15175691481879, EPSILON); EXPECT_NEAR(bonus[3].inertia[1], 18.948744087979005, EPSILON); EXPECT_NEAR(bonus[3].inertia[2], 0.23541253382609079, EPSILON); EXPECT_NEAR(bonus[0].quat[0], 0.66466395261228639, EPSILON); EXPECT_NEAR(bonus[0].quat[1], -0.26579965871355399, EPSILON); EXPECT_NEAR(bonus[0].quat[2], -0.64169714094040209, EPSILON); EXPECT_NEAR(bonus[0].quat[3], -0.27531282359251713, EPSILON); EXPECT_NEAR(bonus[1].quat[0], 0.70865471105868871, EPSILON); EXPECT_NEAR(bonus[1].quat[1], 0.40297854431552654, EPSILON); EXPECT_NEAR(bonus[1].quat[2], -0.56684324752832238, EPSILON); EXPECT_NEAR(bonus[1].quat[3], 0.11876668744732566, EPSILON); EXPECT_NEAR(bonus[2].quat[0], 0.66466395261228639, EPSILON); EXPECT_NEAR(bonus[2].quat[1], -0.26579965871355399, EPSILON); EXPECT_NEAR(bonus[2].quat[2], -0.64169714094040209, EPSILON); EXPECT_NEAR(bonus[2].quat[3], -0.27531282359251713, EPSILON); EXPECT_NEAR(bonus[3].quat[0], 0.70865471105868871, EPSILON); EXPECT_NEAR(bonus[3].quat[1], 0.40297854431552654, EPSILON); EXPECT_NEAR(bonus[3].quat[2], -0.56684324752832238, EPSILON); EXPECT_NEAR(bonus[3].quat[3], 0.11876668744732566, EPSILON); EXPECT_NEAR(bonus[0].c1[0], -0.0052525338293288879, EPSILON); EXPECT_NEAR(bonus[0].c1[1], -0.55767753582520529, EPSILON); EXPECT_NEAR(bonus[0].c1[2], 0.14933690186163626, EPSILON); EXPECT_NEAR(bonus[1].c1[0], -0.22123552085772158, EPSILON); EXPECT_NEAR(bonus[1].c1[1], -0.28372571379613187, EPSILON); EXPECT_NEAR(bonus[1].c1[2], 0.78775285695558628, EPSILON); EXPECT_NEAR(bonus[2].c1[0], -0.0052525338293288905, EPSILON); EXPECT_NEAR(bonus[2].c1[1], -0.55767753582520529, EPSILON); EXPECT_NEAR(bonus[2].c1[2], 0.14933690186163631, EPSILON); EXPECT_NEAR(bonus[3].c1[0], -0.22123552085772166, EPSILON); EXPECT_NEAR(bonus[3].c1[1], -0.28372571379613187, EPSILON); EXPECT_NEAR(bonus[3].c1[2], 0.78775285695558617, EPSILON); EXPECT_NEAR(bonus[0].c2[0], 0.019602723119529659, EPSILON); EXPECT_NEAR(bonus[0].c2[1], 0.14942924536134222, EPSILON); EXPECT_NEAR(bonus[0].c2[2], -0.55733290519255385, EPSILON); EXPECT_NEAR(bonus[1].c2[0], 0.17705460333259249, EPSILON); EXPECT_NEAR(bonus[1].c2[1], -0.56674478453558153, EPSILON); EXPECT_NEAR(bonus[1].c2[2], -0.6304379562181005, EPSILON); EXPECT_NEAR(bonus[2].c2[0], 0.019602723119529659, EPSILON); EXPECT_NEAR(bonus[2].c2[1], 0.14942924536134222, EPSILON); EXPECT_NEAR(bonus[2].c2[2], -0.55733290519255385, EPSILON); EXPECT_NEAR(bonus[3].c2[0], 0.17705460333259249, EPSILON); EXPECT_NEAR(bonus[3].c2[1], -0.56674478453558153, EPSILON); EXPECT_NEAR(bonus[3].c2[2], -0.6304379562181005, EPSILON); EXPECT_NEAR(bonus[0].c3[0], -0.014350189290200811, EPSILON); EXPECT_NEAR(bonus[0].c3[1], 0.40824829046386302, EPSILON); EXPECT_NEAR(bonus[0].c3[2], 0.40799600333091751, EPSILON); EXPECT_NEAR(bonus[1].c3[0], 0.044180917525129149, EPSILON); EXPECT_NEAR(bonus[1].c3[1], 0.85047049833171351, EPSILON); EXPECT_NEAR(bonus[1].c3[2], -0.15731490073748589, EPSILON); EXPECT_NEAR(bonus[2].c3[0], -0.014350189290200811, EPSILON); EXPECT_NEAR(bonus[2].c3[1], 0.40824829046386302, EPSILON); EXPECT_NEAR(bonus[2].c3[2], 0.40799600333091751, EPSILON); EXPECT_NEAR(bonus[3].c3[0], 0.044180917525129149, EPSILON); EXPECT_NEAR(bonus[3].c3[1], 0.85047049833171351, EPSILON); EXPECT_NEAR(bonus[3].c3[2], -0.15731490073748589, EPSILON); BEGIN_HIDE_OUTPUT(); command("reset_atom_ids"); END_HIDE_OUTPUT(); ASSERT_EQ(lmp->atom->ntris, 4); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_tag_max, 8); tri = lmp->atom->tri; rmass = lmp->atom->rmass; avec = (AtomVecTri *)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(tri[GETIDX(1)], 0); ASSERT_EQ(tri[GETIDX(2)], -1); ASSERT_EQ(tri[GETIDX(3)], 1); ASSERT_EQ(tri[GETIDX(4)], -1); ASSERT_EQ(tri[GETIDX(5)], 2); ASSERT_EQ(tri[GETIDX(6)], -1); ASSERT_EQ(tri[GETIDX(7)], 3); ASSERT_EQ(tri[GETIDX(8)], -1); EXPECT_NEAR(bonus[0].inertia[0], 14.017974903242481, EPSILON); EXPECT_NEAR(bonus[0].inertia[1], 13.94589575227541, EPSILON); EXPECT_NEAR(bonus[0].inertia[2], 0.072258416330334363, EPSILON); EXPECT_NEAR(bonus[1].inertia[0], 19.15175691481879, EPSILON); EXPECT_NEAR(bonus[1].inertia[1], 18.948744087979005, EPSILON); EXPECT_NEAR(bonus[1].inertia[2], 0.23541253382609079, EPSILON); EXPECT_NEAR(bonus[2].inertia[0], 14.017974903242481, EPSILON); EXPECT_NEAR(bonus[2].inertia[1], 13.94589575227541, EPSILON); EXPECT_NEAR(bonus[2].inertia[2], 0.072258416330334363, EPSILON); EXPECT_NEAR(bonus[3].inertia[0], 19.15175691481879, EPSILON); EXPECT_NEAR(bonus[3].inertia[1], 18.948744087979005, EPSILON); EXPECT_NEAR(bonus[3].inertia[2], 0.23541253382609079, EPSILON); } TEST_F(AtomStyleTest, body_nparticle) { if (!LAMMPS::is_installed_pkg("BODY")) GTEST_SKIP(); BEGIN_HIDE_OUTPUT(); command("atom_style body nparticle 2 4"); END_HIDE_OUTPUT(); AtomState expected; expected.atom_style = "body"; expected.molecular = Atom::ATOMIC; expected.tag_enable = 1; expected.body_flag = 1; expected.rmass_flag = 1; expected.radius_flag = 1; expected.angmom_flag = 1; expected.torque_flag = 1; expected.has_type = true; expected.has_mask = true; expected.has_image = true; expected.has_x = true; expected.has_v = true; expected.has_f = true; ASSERT_ATOM_STATE_EQ(lmp->atom, expected); auto avec = (AtomVecBody *)lmp->atom->avec; ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_NE(avec->bptr, nullptr); ASSERT_THAT(std::string(avec->bptr->style), Eq("nparticle")); const char data_file[] = "\n4 atoms\n" "4 bodies\n" "3 atom types\n\n" "-4.0 4.0 xlo xhi\n" "-4.0 4.0 ylo yhi\n" "-4.0 4.0 zlo zhi\n\n" "Atoms # body\n\n" "1 1 1 4.0 -2.0 2.0 0.1\n" "2 1 1 4.0 -2.0 -2.0 -0.1\n" "3 2 1 2.4 2.0 2.0 -0.1\n" "4 2 1 2.4 2.0 -2.0 0.1\n\n" "Bodies\n\n" "1 1 12\n" "2\n" "2.0 2.0 0.0 0.0 0.0 0.0\n" "-1.0 0.0 0.0\n" "1.0 0.0 0.0\n" "2 1 15\n" "3\n" "0.5 4.0 4.5 0.0 0.0 0.0\n" "1.0 -0.5 0.0\n" "1.0 0.5 0.0\n" "-1.0 0.0 0.0\n" "3 1 18\n" "4\n" "1.67188 1.46875 0.796875 0 0 0.546875\n" "0.0 0.0 1.0\n" "0.75 0.0 -0.25\n" "0.5 0.5 -0.25\n" "0.5 -0.5 -0.25\n" "4 1 12\n" "2\n" "12.0 0.0 12.0 0.0 0.0 0.0\n" "0.0 1.0 0.0\n" "0.0 -3.0 0.0\n"; FILE *fp = fopen("input_atom_styles.data", "w"); fputs(data_file, fp); fclose(fp); BEGIN_HIDE_OUTPUT(); command("atom_modify map array"); command("read_data input_atom_styles.data"); command("create_atoms 3 single 2.0 2.0 -2.1"); command("create_atoms 3 single 2.0 -2.0 2.1"); command("set type 3 mass 4.4"); command("set atom 1 quat 1.0 0.0 0.0 0.0"); command("set atom 2 quat 0.0 1.0 0.0 90.0"); command("set atom 3 quat 1.0 0.0 1.0 30.0"); command("set atom 4 quat 1.0 1.0 1.0 60.0"); command("pair_coeff * *"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 6); ASSERT_EQ(lmp->atom->nbodies, 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, Atom::ATOMIC); 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->body, nullptr); ASSERT_NE(lmp->atom->angmom, nullptr); ASSERT_NE(lmp->atom->torque, nullptr); ASSERT_NE(lmp->atom->radius, nullptr); ASSERT_EQ(lmp->atom->mass_setflag, nullptr); auto x = lmp->atom->x; auto v = lmp->atom->v; auto type = lmp->atom->type; auto body = lmp->atom->body; auto rmass = lmp->atom->rmass; auto radius = lmp->atom->radius; auto angmom = lmp->atom->angmom; auto bonus = avec->bonus; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON); EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON); EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); 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); EXPECT_NEAR(angmom[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(2)][0], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(4)][2], 0.0, EPSILON); ASSERT_EQ(body[GETIDX(1)], 0); ASSERT_EQ(body[GETIDX(2)], 1); ASSERT_EQ(body[GETIDX(3)], 2); ASSERT_EQ(body[GETIDX(4)], 3); ASSERT_EQ(body[GETIDX(5)], -1); ASSERT_EQ(body[GETIDX(6)], -1); EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); EXPECT_NEAR(radius[GETIDX(1)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(2)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(3)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(4)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(5)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(6)], 0.5, EPSILON); EXPECT_NEAR(bonus[0].inertia[0], 2.0, EPSILON); EXPECT_NEAR(bonus[0].inertia[1], 2.0, EPSILON); EXPECT_NEAR(bonus[0].inertia[2], 0.0, EPSILON); EXPECT_NEAR(bonus[1].inertia[0], 4.5, EPSILON); EXPECT_NEAR(bonus[1].inertia[1], 4.0, EPSILON); EXPECT_NEAR(bonus[1].inertia[2], 0.5, EPSILON); EXPECT_NEAR(bonus[2].inertia[0], 1.7746273249544022, EPSILON); EXPECT_NEAR(bonus[2].inertia[1], 1.67188, EPSILON); EXPECT_NEAR(bonus[2].inertia[2], 0.49099767504559777, EPSILON); EXPECT_NEAR(bonus[3].inertia[0], 12.0, EPSILON); EXPECT_NEAR(bonus[3].inertia[1], 12.0, EPSILON); EXPECT_NEAR(bonus[3].inertia[2], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[0], sqrt(0.5), EPSILON); EXPECT_NEAR(bonus[1].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[2], sqrt(0.5), EPSILON); EXPECT_NEAR(bonus[1].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[0], 0.9351131265310294, EPSILON); EXPECT_NEAR(bonus[2].quat[1], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[3], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[3].quat[0], sqrt(0.5), EPSILON); EXPECT_NEAR(bonus[3].quat[1], sqrt(5.0 / 30.0), EPSILON); EXPECT_NEAR(bonus[3].quat[2], sqrt(5.0 / 30.0), EPSILON); EXPECT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), EPSILON); ASSERT_EQ(bonus[0].ilocal, 0); ASSERT_EQ(bonus[1].ilocal, 1); ASSERT_EQ(bonus[2].ilocal, 2); ASSERT_EQ(bonus[3].ilocal, 3); ASSERT_EQ(bonus[0].ninteger, 1); ASSERT_EQ(bonus[1].ninteger, 1); ASSERT_EQ(bonus[2].ninteger, 1); ASSERT_EQ(bonus[3].ninteger, 1); ASSERT_EQ(bonus[0].ndouble, 6); ASSERT_EQ(bonus[1].ndouble, 9); ASSERT_EQ(bonus[2].ndouble, 12); ASSERT_EQ(bonus[3].ndouble, 6); ASSERT_NE(bonus[0].ivalue, nullptr); ASSERT_NE(bonus[1].ivalue, nullptr); ASSERT_NE(bonus[2].ivalue, nullptr); ASSERT_NE(bonus[3].ivalue, nullptr); ASSERT_EQ(bonus[0].ivalue[0], 2); ASSERT_EQ(bonus[1].ivalue[0], 3); ASSERT_EQ(bonus[2].ivalue[0], 4); ASSERT_EQ(bonus[3].ivalue[0], 2); ASSERT_NE(bonus[0].dvalue, nullptr); ASSERT_NE(bonus[1].dvalue, nullptr); ASSERT_NE(bonus[2].dvalue, nullptr); ASSERT_NE(bonus[3].dvalue, nullptr); BEGIN_HIDE_OUTPUT(); command("write_data test_atom_styles.data nocoeff"); command("clear"); command("atom_style body nparticle 2 4"); command("pair_style zero 4.0"); command("units real"); command("atom_modify map array"); command("read_data test_atom_styles.data"); command("pair_coeff * *"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 6); ASSERT_EQ(lmp->atom->nlocal, 6); ASSERT_EQ(lmp->atom->nbodies, 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, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 3); ASSERT_EQ(lmp->atom->body_flag, 1); ASSERT_NE(lmp->atom->body, nullptr); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); ASSERT_EQ(lmp->atom->mass, nullptr); ASSERT_NE(lmp->atom->rmass, nullptr); ASSERT_NE(lmp->atom->body, nullptr); ASSERT_NE(lmp->atom->angmom, nullptr); ASSERT_NE(lmp->atom->torque, nullptr); ASSERT_NE(lmp->atom->radius, nullptr); ASSERT_EQ(lmp->atom->mass_setflag, nullptr); x = lmp->atom->x; v = lmp->atom->v; type = lmp->atom->type; body = lmp->atom->body; rmass = lmp->atom->rmass; radius = lmp->atom->radius; angmom = lmp->atom->angmom; avec = (AtomVecBody *)lmp->atom->avec; bonus = avec->bonus; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON); EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON); EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); 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); EXPECT_NEAR(angmom[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(2)][0], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(angmom[GETIDX(4)][2], 0.0, EPSILON); ASSERT_EQ(body[GETIDX(1)], 0); ASSERT_EQ(body[GETIDX(2)], 1); ASSERT_EQ(body[GETIDX(3)], 2); ASSERT_EQ(body[GETIDX(4)], 3); ASSERT_EQ(body[GETIDX(5)], -1); ASSERT_EQ(body[GETIDX(6)], -1); EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); EXPECT_NEAR(radius[GETIDX(1)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(2)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(3)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(4)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(5)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(6)], 0.5, EPSILON); EXPECT_NEAR(bonus[0].inertia[0], 2.0, EPSILON); EXPECT_NEAR(bonus[0].inertia[1], 2.0, EPSILON); EXPECT_NEAR(bonus[0].inertia[2], 0.0, EPSILON); EXPECT_NEAR(bonus[1].inertia[0], 4.5, EPSILON); EXPECT_NEAR(bonus[1].inertia[1], 4.0, EPSILON); EXPECT_NEAR(bonus[1].inertia[2], 0.5, EPSILON); EXPECT_NEAR(bonus[2].inertia[0], 1.7746273249544022, EPSILON); EXPECT_NEAR(bonus[2].inertia[1], 1.67188, EPSILON); EXPECT_NEAR(bonus[2].inertia[2], 0.49099767504559777, EPSILON); EXPECT_NEAR(bonus[3].inertia[0], 12.0, EPSILON); EXPECT_NEAR(bonus[3].inertia[1], 12.0, EPSILON); EXPECT_NEAR(bonus[3].inertia[2], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[0], sqrt(0.5), EPSILON); EXPECT_NEAR(bonus[1].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[2], -sqrt(0.5), EPSILON); EXPECT_NEAR(bonus[1].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[0], 0.9351131265310294, EPSILON); EXPECT_NEAR(bonus[2].quat[1], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[3], 0.25056280708573148, EPSILON); EXPECT_NEAR(bonus[3].quat[0], 0.62499650256800654, EPSILON); EXPECT_NEAR(bonus[3].quat[1], 0.47323774316465234, EPSILON); EXPECT_NEAR(bonus[3].quat[2], 0.33072552332373728, EPSILON); EXPECT_NEAR(bonus[3].quat[3], 0.52540083597613996, EPSILON); ASSERT_EQ(bonus[0].ilocal, 0); ASSERT_EQ(bonus[1].ilocal, 1); ASSERT_EQ(bonus[2].ilocal, 2); ASSERT_EQ(bonus[3].ilocal, 3); ASSERT_EQ(bonus[0].ninteger, 1); ASSERT_EQ(bonus[1].ninteger, 1); ASSERT_EQ(bonus[2].ninteger, 1); ASSERT_EQ(bonus[3].ninteger, 1); ASSERT_EQ(bonus[0].ndouble, 6); ASSERT_EQ(bonus[1].ndouble, 9); ASSERT_EQ(bonus[2].ndouble, 12); ASSERT_EQ(bonus[3].ndouble, 6); ASSERT_NE(bonus[0].ivalue, nullptr); ASSERT_NE(bonus[0].ivalue, nullptr); ASSERT_NE(bonus[1].ivalue, nullptr); ASSERT_NE(bonus[2].ivalue, nullptr); ASSERT_NE(bonus[3].ivalue, nullptr); ASSERT_EQ(bonus[0].ivalue[0], 2); ASSERT_EQ(bonus[1].ivalue[0], 3); ASSERT_EQ(bonus[2].ivalue[0], 4); ASSERT_EQ(bonus[3].ivalue[0], 2); ASSERT_NE(bonus[0].dvalue, nullptr); ASSERT_NE(bonus[1].dvalue, nullptr); ASSERT_NE(bonus[2].dvalue, nullptr); ASSERT_NE(bonus[3].dvalue, nullptr); BEGIN_HIDE_OUTPUT(); command("group two id 2:4:2"); command("delete_atoms group two compress no"); command("write_restart test_atom_styles.restart"); command("clear"); command("read_restart test_atom_styles.restart"); command("comm_style tiled"); command("replicate 1 1 2"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body")); avec = (AtomVecBody *)lmp->atom->avec; ASSERT_THAT(std::string(avec->bptr->style), Eq("nparticle")); 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->nbodies, 4); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); 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; rmass = lmp->atom->rmass; radius = lmp->atom->radius; body = lmp->atom->body; 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(body[GETIDX(1)], 0); ASSERT_EQ(body[GETIDX(3)], 1); ASSERT_EQ(body[GETIDX(5)], -1); ASSERT_EQ(body[GETIDX(6)], -1); ASSERT_EQ(body[GETIDX(7)], 2); ASSERT_EQ(body[GETIDX(9)], 3); ASSERT_EQ(body[GETIDX(11)], -1); ASSERT_EQ(body[GETIDX(12)], -1); EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(7)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(9)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(11)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(12)], 4.4, EPSILON); EXPECT_NEAR(radius[GETIDX(1)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(3)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(5)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(6)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(7)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(9)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(11)], 0.5, EPSILON); EXPECT_NEAR(radius[GETIDX(12)], 0.5, EPSILON); EXPECT_NEAR(bonus[0].inertia[0], 2.0, EPSILON); EXPECT_NEAR(bonus[0].inertia[1], 2.0, EPSILON); EXPECT_NEAR(bonus[0].inertia[2], 0.0, EPSILON); EXPECT_NEAR(bonus[1].inertia[0], 1.7746273249544022, EPSILON); EXPECT_NEAR(bonus[1].inertia[1], 1.67188, EPSILON); EXPECT_NEAR(bonus[1].inertia[2], 0.49099767504559777, EPSILON); EXPECT_NEAR(bonus[2].inertia[0], 2.0, EPSILON); EXPECT_NEAR(bonus[2].inertia[1], 2.0, EPSILON); EXPECT_NEAR(bonus[2].inertia[2], 0.0, EPSILON); EXPECT_NEAR(bonus[3].inertia[0], 1.7746273249544022, EPSILON); EXPECT_NEAR(bonus[3].inertia[1], 1.67188, EPSILON); EXPECT_NEAR(bonus[3].inertia[2], 0.49099767504559777, EPSILON); EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[0], 0.9351131265310294, EPSILON); EXPECT_NEAR(bonus[1].quat[1], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[1].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[3], 0.25056280708573148, EPSILON); EXPECT_NEAR(bonus[2].quat[0], 1.0, EPSILON); EXPECT_NEAR(bonus[2].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[3].quat[0], 0.9351131265310294, EPSILON); EXPECT_NEAR(bonus[3].quat[1], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[3].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573148, EPSILON); ASSERT_EQ(bonus[0].ilocal, 0); ASSERT_EQ(bonus[1].ilocal, 2); ASSERT_EQ(bonus[2].ilocal, 4); ASSERT_EQ(bonus[3].ilocal, 6); ASSERT_EQ(bonus[0].ninteger, 1); ASSERT_EQ(bonus[1].ninteger, 1); ASSERT_EQ(bonus[2].ninteger, 1); ASSERT_EQ(bonus[3].ninteger, 1); ASSERT_EQ(bonus[0].ndouble, 6); ASSERT_EQ(bonus[1].ndouble, 12); ASSERT_EQ(bonus[2].ndouble, 6); ASSERT_EQ(bonus[3].ndouble, 12); ASSERT_NE(bonus[0].ivalue, nullptr); ASSERT_NE(bonus[0].ivalue, nullptr); ASSERT_NE(bonus[1].ivalue, nullptr); ASSERT_NE(bonus[2].ivalue, nullptr); ASSERT_NE(bonus[3].ivalue, nullptr); ASSERT_EQ(bonus[0].ivalue[0], 2); ASSERT_EQ(bonus[1].ivalue[0], 4); ASSERT_EQ(bonus[2].ivalue[0], 2); ASSERT_EQ(bonus[3].ivalue[0], 4); ASSERT_NE(bonus[0].dvalue, nullptr); ASSERT_NE(bonus[1].dvalue, nullptr); ASSERT_NE(bonus[2].dvalue, nullptr); ASSERT_NE(bonus[3].dvalue, nullptr); BEGIN_HIDE_OUTPUT(); command("reset_atom_ids"); END_HIDE_OUTPUT(); ASSERT_EQ(lmp->atom->nbodies, 4); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_tag_max, 8); body = lmp->atom->body; rmass = lmp->atom->rmass; radius = lmp->atom->radius; avec = (AtomVecBody *)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(body[GETIDX(1)], 0); ASSERT_EQ(body[GETIDX(2)], -1); ASSERT_EQ(body[GETIDX(3)], 1); ASSERT_EQ(body[GETIDX(4)], -1); ASSERT_EQ(body[GETIDX(5)], 2); ASSERT_EQ(body[GETIDX(6)], -1); ASSERT_EQ(body[GETIDX(7)], 3); ASSERT_EQ(body[GETIDX(8)], -1); ASSERT_EQ(bonus[0].ilocal, 0); ASSERT_EQ(bonus[1].ilocal, 2); ASSERT_EQ(bonus[2].ilocal, 4); ASSERT_EQ(bonus[3].ilocal, 6); } TEST_F(AtomStyleTest, template) { if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); BEGIN_HIDE_OUTPUT(); command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); command("atom_style template twomols"); command("newton on"); END_HIDE_OUTPUT(); AtomState expected; expected.atom_style = "template"; expected.molecular = Atom::TEMPLATE; expected.nbondtypes = 2; expected.nangletypes = 2; expected.tag_enable = 1; expected.has_type = true; expected.has_mask = true; expected.has_image = true; expected.has_x = true; expected.has_v = true; expected.has_f = true; expected.molecule_flag = 1; expected.molindex_flag = 1; expected.molatom_flag = 1; expected.nmolecule = 2; expected.map_style = 3; ASSERT_ATOM_STATE_EQ(lmp->atom, expected); BEGIN_HIDE_OUTPUT(); command("create_box 4 box bond/types 2 angle/types 2 "); command("create_atoms 0 single -2.0 2.0 0.1 mol twomols 65234"); command("create_atoms 0 single -2.0 -2.0 -0.1 mol twomols 62346"); command("create_atoms 0 single 2.0 2.0 -0.1 mol twomols 61354"); command("create_atoms 3 single 2.0 -2.0 0.1"); command("create_atoms 3 single 2.0 2.0 -2.1"); command("create_atoms 4 single 2.0 -2.0 2.1"); command("mass 1 16.0"); command("mass 2 1.0"); command("mass 3 12.0"); command("mass 4 16.0"); command("bond_style zero"); command("bond_coeff 1 1.0"); command("bond_coeff 2 1.16"); command("angle_style zero"); command("angle_coeff * 109.0"); command("pair_coeff * *"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 12); ASSERT_EQ(lmp->atom->nbonds, 6); ASSERT_EQ(lmp->atom->nbondtypes, 2); ASSERT_EQ(lmp->atom->nangles, 3); ASSERT_EQ(lmp->atom->nangletypes, 2); ASSERT_EQ(lmp->atom->nellipsoids, 0); ASSERT_EQ(lmp->atom->nlocal, 12); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); ASSERT_EQ(lmp->atom->ntypes, 4); ASSERT_EQ(lmp->atom->nextra_grow, 0); ASSERT_EQ(lmp->atom->nextra_restart, 0); ASSERT_EQ(lmp->atom->nextra_border, 0); ASSERT_EQ(lmp->atom->nextra_grow_max, 0); ASSERT_EQ(lmp->atom->nextra_restart_max, 0); ASSERT_EQ(lmp->atom->nextra_border_max, 0); ASSERT_EQ(lmp->atom->nextra_store, 0); ASSERT_EQ(lmp->atom->extra_grow, nullptr); ASSERT_EQ(lmp->atom->extra_restart, nullptr); ASSERT_EQ(lmp->atom->extra_border, nullptr); ASSERT_EQ(lmp->atom->extra, nullptr); ASSERT_NE(lmp->atom->mass, nullptr); ASSERT_NE(lmp->atom->mass_setflag, nullptr); BEGIN_HIDE_OUTPUT(); command("write_data test_atom_styles.data"); command("clear"); command("units real"); command("newton off on"); command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); command("atom_style template twomols"); command("pair_style zero 4.0"); command("bond_style zero"); command("angle_style zero"); command("atom_modify map array"); command("read_data test_atom_styles.data"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 12); ASSERT_EQ(lmp->atom->nlocal, 12); ASSERT_EQ(lmp->atom->nbonds, 6); ASSERT_EQ(lmp->atom->nangles, 3); ASSERT_EQ(lmp->atom->nbondtypes, 2); ASSERT_EQ(lmp->atom->nangletypes, 2); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); ASSERT_EQ(lmp->atom->ntypes, 4); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 12); auto molecule = lmp->atom->molecule; auto molindex = lmp->atom->molindex; auto molatom = lmp->atom->molatom; ASSERT_EQ(molecule[GETIDX(1)], 1); ASSERT_EQ(molecule[GETIDX(2)], 1); ASSERT_EQ(molecule[GETIDX(3)], 1); ASSERT_EQ(molecule[GETIDX(4)], 2); ASSERT_EQ(molecule[GETIDX(5)], 2); ASSERT_EQ(molecule[GETIDX(6)], 2); ASSERT_EQ(molecule[GETIDX(7)], 3); ASSERT_EQ(molecule[GETIDX(8)], 3); ASSERT_EQ(molecule[GETIDX(9)], 3); ASSERT_EQ(molecule[GETIDX(10)], 0); ASSERT_EQ(molecule[GETIDX(11)], 0); ASSERT_EQ(molecule[GETIDX(12)], 0); ASSERT_EQ(molindex[GETIDX(1)], 0); ASSERT_EQ(molindex[GETIDX(2)], 0); ASSERT_EQ(molindex[GETIDX(3)], 0); ASSERT_EQ(molindex[GETIDX(4)], 0); ASSERT_EQ(molindex[GETIDX(5)], 0); ASSERT_EQ(molindex[GETIDX(6)], 0); ASSERT_EQ(molindex[GETIDX(7)], 0); ASSERT_EQ(molindex[GETIDX(8)], 0); ASSERT_EQ(molindex[GETIDX(9)], 0); ASSERT_EQ(molindex[GETIDX(10)], -1); ASSERT_EQ(molindex[GETIDX(11)], -1); ASSERT_EQ(molindex[GETIDX(12)], -1); ASSERT_EQ(molatom[GETIDX(1)], 0); ASSERT_EQ(molatom[GETIDX(2)], 1); ASSERT_EQ(molatom[GETIDX(3)], 2); ASSERT_EQ(molatom[GETIDX(4)], 0); ASSERT_EQ(molatom[GETIDX(5)], 1); ASSERT_EQ(molatom[GETIDX(6)], 2); ASSERT_EQ(molatom[GETIDX(7)], 0); ASSERT_EQ(molatom[GETIDX(8)], 1); ASSERT_EQ(molatom[GETIDX(9)], 2); ASSERT_EQ(molatom[GETIDX(10)], -1); ASSERT_EQ(molatom[GETIDX(11)], -1); ASSERT_EQ(molatom[GETIDX(12)], -1); BEGIN_HIDE_OUTPUT(); command("clear"); command("units real"); command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); command("atom_style template twomols"); command("pair_style zero 4.0"); command("bond_style zero"); command("angle_style zero"); command("atom_modify map array"); command("read_data test_atom_styles.data"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 12); ASSERT_EQ(lmp->atom->nlocal, 12); ASSERT_EQ(lmp->atom->nbonds, 6); ASSERT_EQ(lmp->atom->nangles, 3); ASSERT_EQ(lmp->atom->nbondtypes, 2); ASSERT_EQ(lmp->atom->nangletypes, 2); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); ASSERT_EQ(lmp->atom->ntypes, 4); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 12); molecule = lmp->atom->molecule; molindex = lmp->atom->molindex; molatom = lmp->atom->molatom; ASSERT_EQ(molindex[GETIDX(1)], 0); ASSERT_EQ(molindex[GETIDX(2)], 0); ASSERT_EQ(molindex[GETIDX(3)], 0); ASSERT_EQ(molindex[GETIDX(4)], 0); ASSERT_EQ(molindex[GETIDX(5)], 0); ASSERT_EQ(molindex[GETIDX(6)], 0); ASSERT_EQ(molindex[GETIDX(7)], 0); ASSERT_EQ(molindex[GETIDX(8)], 0); ASSERT_EQ(molindex[GETIDX(9)], 0); ASSERT_EQ(molindex[GETIDX(10)], -1); ASSERT_EQ(molindex[GETIDX(11)], -1); ASSERT_EQ(molindex[GETIDX(12)], -1); ASSERT_EQ(molatom[GETIDX(1)], 0); ASSERT_EQ(molatom[GETIDX(2)], 1); ASSERT_EQ(molatom[GETIDX(3)], 2); ASSERT_EQ(molatom[GETIDX(4)], 0); ASSERT_EQ(molatom[GETIDX(5)], 1); ASSERT_EQ(molatom[GETIDX(6)], 2); ASSERT_EQ(molatom[GETIDX(7)], 0); ASSERT_EQ(molatom[GETIDX(8)], 1); ASSERT_EQ(molatom[GETIDX(9)], 2); ASSERT_EQ(molatom[GETIDX(10)], -1); ASSERT_EQ(molatom[GETIDX(11)], -1); ASSERT_EQ(molatom[GETIDX(12)], -1); auto x = lmp->atom->x; auto v = lmp->atom->v; auto type = lmp->atom->type; EXPECT_NEAR(x[GETIDX(10)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(10)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(10)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(11)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(11)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(11)][2], -2.1, EPSILON); EXPECT_NEAR(x[GETIDX(12)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(12)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(12)][2], 2.1, EPSILON); EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(7)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(7)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(7)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(8)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(8)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(8)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(9)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(9)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(9)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(10)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(10)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(10)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(11)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(11)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(11)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(12)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(12)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(12)][2], 0.0, EPSILON); ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 2); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(4)], 1); ASSERT_EQ(type[GETIDX(5)], 2); ASSERT_EQ(type[GETIDX(6)], 2); ASSERT_EQ(type[GETIDX(7)], 1); ASSERT_EQ(type[GETIDX(8)], 2); ASSERT_EQ(type[GETIDX(9)], 2); ASSERT_EQ(type[GETIDX(10)], 3); ASSERT_EQ(type[GETIDX(11)], 3); ASSERT_EQ(type[GETIDX(12)], 4); BEGIN_HIDE_OUTPUT(); command("group two id 7:10"); command("delete_atoms group two compress no"); command("write_restart test_atom_styles.restart"); command("clear"); command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); command("read_restart test_atom_styles.restart"); command("replicate 1 1 2 bbox"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 16); ASSERT_EQ(lmp->atom->nbonds, 8); ASSERT_EQ(lmp->atom->nangles, 4); ASSERT_EQ(lmp->atom->nlocal, 16); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->q_flag, 0); ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); ASSERT_EQ(lmp->atom->ntypes, 4); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); ASSERT_EQ(lmp->atom->map_tag_max, 24); type = lmp->atom->type; molecule = lmp->atom->molecule; molindex = lmp->atom->molindex; molatom = lmp->atom->molatom; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 2); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(4)], 1); ASSERT_EQ(type[GETIDX(5)], 2); ASSERT_EQ(type[GETIDX(6)], 2); ASSERT_EQ(type[GETIDX(11)], 3); ASSERT_EQ(type[GETIDX(12)], 4); ASSERT_EQ(type[GETIDX(13)], 1); ASSERT_EQ(type[GETIDX(14)], 2); ASSERT_EQ(type[GETIDX(15)], 2); ASSERT_EQ(type[GETIDX(16)], 1); ASSERT_EQ(type[GETIDX(17)], 2); ASSERT_EQ(type[GETIDX(18)], 2); ASSERT_EQ(type[GETIDX(23)], 3); ASSERT_EQ(type[GETIDX(24)], 4); ASSERT_EQ(molindex[GETIDX(1)], 0); ASSERT_EQ(molindex[GETIDX(2)], 0); ASSERT_EQ(molindex[GETIDX(3)], 0); ASSERT_EQ(molindex[GETIDX(4)], 0); ASSERT_EQ(molindex[GETIDX(5)], 0); ASSERT_EQ(molindex[GETIDX(6)], 0); ASSERT_EQ(molindex[GETIDX(11)], -1); ASSERT_EQ(molindex[GETIDX(12)], -1); ASSERT_EQ(molindex[GETIDX(13)], 0); ASSERT_EQ(molindex[GETIDX(14)], 0); ASSERT_EQ(molindex[GETIDX(15)], 0); ASSERT_EQ(molindex[GETIDX(16)], 0); ASSERT_EQ(molindex[GETIDX(17)], 0); ASSERT_EQ(molindex[GETIDX(18)], 0); ASSERT_EQ(molindex[GETIDX(23)], -1); ASSERT_EQ(molindex[GETIDX(24)], -1); ASSERT_EQ(molatom[GETIDX(1)], 0); ASSERT_EQ(molatom[GETIDX(2)], 1); ASSERT_EQ(molatom[GETIDX(3)], 2); ASSERT_EQ(molatom[GETIDX(4)], 0); ASSERT_EQ(molatom[GETIDX(5)], 1); ASSERT_EQ(molatom[GETIDX(6)], 2); ASSERT_EQ(molatom[GETIDX(11)], -1); ASSERT_EQ(molatom[GETIDX(12)], -1); ASSERT_EQ(molatom[GETIDX(13)], 0); ASSERT_EQ(molatom[GETIDX(14)], 1); ASSERT_EQ(molatom[GETIDX(15)], 2); ASSERT_EQ(molatom[GETIDX(16)], 0); ASSERT_EQ(molatom[GETIDX(17)], 1); ASSERT_EQ(molatom[GETIDX(18)], 2); ASSERT_EQ(molatom[GETIDX(23)], -1); ASSERT_EQ(molatom[GETIDX(24)], -1); BEGIN_HIDE_OUTPUT(); command("reset_atom_ids"); END_HIDE_OUTPUT(); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_tag_max, 16); type = lmp->atom->type; molecule = lmp->atom->molecule; molindex = lmp->atom->molindex; molatom = lmp->atom->molatom; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 2); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(4)], 1); ASSERT_EQ(type[GETIDX(5)], 2); ASSERT_EQ(type[GETIDX(6)], 2); ASSERT_EQ(type[GETIDX(7)], 4); ASSERT_EQ(type[GETIDX(8)], 3); ASSERT_EQ(type[GETIDX(9)], 1); ASSERT_EQ(type[GETIDX(10)], 2); ASSERT_EQ(type[GETIDX(11)], 2); ASSERT_EQ(type[GETIDX(12)], 1); ASSERT_EQ(type[GETIDX(13)], 2); ASSERT_EQ(type[GETIDX(14)], 2); ASSERT_EQ(type[GETIDX(15)], 4); ASSERT_EQ(type[GETIDX(16)], 3); ASSERT_EQ(molatom[GETIDX(1)], 0); ASSERT_EQ(molatom[GETIDX(2)], 1); ASSERT_EQ(molatom[GETIDX(3)], 2); ASSERT_EQ(molatom[GETIDX(4)], 0); ASSERT_EQ(molatom[GETIDX(5)], 1); ASSERT_EQ(molatom[GETIDX(6)], 2); ASSERT_EQ(molatom[GETIDX(7)], -1); ASSERT_EQ(molatom[GETIDX(8)], -1); ASSERT_EQ(molatom[GETIDX(9)], 0); ASSERT_EQ(molatom[GETIDX(10)], 1); ASSERT_EQ(molatom[GETIDX(11)], 2); ASSERT_EQ(molatom[GETIDX(12)], 0); ASSERT_EQ(molatom[GETIDX(13)], 1); ASSERT_EQ(molatom[GETIDX(14)], 2); ASSERT_EQ(molatom[GETIDX(15)], -1); ASSERT_EQ(molatom[GETIDX(16)], -1); } TEST_F(AtomStyleTest, template_charge) { if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); BEGIN_HIDE_OUTPUT(); command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); command("atom_style hybrid template twomols charge"); command("newton on"); END_HIDE_OUTPUT(); AtomState expected; expected.atom_style = "hybrid"; expected.molecular = Atom::TEMPLATE; expected.nbondtypes = 2; expected.nangletypes = 2; expected.tag_enable = 1; expected.has_type = true; expected.has_mask = true; expected.has_image = true; expected.has_x = true; expected.has_v = true; expected.has_f = true; expected.molecule_flag = 1; expected.molindex_flag = 1; expected.molatom_flag = 1; expected.q_flag = 1; expected.nmolecule = 2; expected.map_style = 3; ASSERT_ATOM_STATE_EQ(lmp->atom, expected); auto hybrid = (AtomVecHybrid *)lmp->atom->avec; ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_EQ(hybrid->nstyles, 2); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("template")); ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("charge")); ASSERT_NE(hybrid->styles[0], nullptr); ASSERT_NE(hybrid->styles[1], nullptr); BEGIN_HIDE_OUTPUT(); command("create_box 4 box bond/types 2 angle/types 2 "); command("create_atoms 0 single -2.0 2.0 0.1 mol twomols 65234"); command("create_atoms 0 single -2.0 -2.0 -0.1 mol twomols 62346"); command("create_atoms 0 single 2.0 2.0 -0.1 mol twomols 61354"); command("create_atoms 3 single 2.0 -2.0 0.1"); command("create_atoms 3 single 2.0 2.0 -2.1"); command("create_atoms 4 single 2.0 -2.0 2.1"); command("mass 1 16.0"); command("mass 2 1.0"); command("mass 3 12.0"); command("mass 4 16.0"); command("set atom 10 charge 0.7"); command("set atom 11 charge -0.35"); command("set atom 12 charge -0.35"); command("bond_style zero"); command("bond_coeff 1 1.0"); command("bond_coeff 2 1.16"); command("angle_style zero"); command("angle_coeff * 109.0"); command("pair_coeff * *"); END_HIDE_OUTPUT(); ASSERT_NE(lmp->atom->avec, nullptr); hybrid = (AtomVecHybrid *)lmp->atom->avec; ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_EQ(hybrid->nstyles, 2); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("template")); ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("charge")); ASSERT_NE(hybrid->styles[0], nullptr); ASSERT_NE(hybrid->styles[1], nullptr); ASSERT_EQ(lmp->atom->natoms, 12); ASSERT_EQ(lmp->atom->nbonds, 6); ASSERT_EQ(lmp->atom->nbondtypes, 2); ASSERT_EQ(lmp->atom->nangles, 3); ASSERT_EQ(lmp->atom->nangletypes, 2); ASSERT_EQ(lmp->atom->nellipsoids, 0); ASSERT_EQ(lmp->atom->nlocal, 12); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); ASSERT_EQ(lmp->atom->q_flag, 1); ASSERT_EQ(lmp->atom->ntypes, 4); ASSERT_EQ(lmp->atom->nextra_grow, 0); ASSERT_EQ(lmp->atom->nextra_restart, 0); ASSERT_EQ(lmp->atom->nextra_border, 0); ASSERT_EQ(lmp->atom->nextra_grow_max, 0); ASSERT_EQ(lmp->atom->nextra_restart_max, 0); ASSERT_EQ(lmp->atom->nextra_border_max, 0); ASSERT_EQ(lmp->atom->nextra_store, 0); ASSERT_EQ(lmp->atom->extra_grow, nullptr); ASSERT_EQ(lmp->atom->extra_restart, nullptr); ASSERT_EQ(lmp->atom->extra_border, nullptr); ASSERT_EQ(lmp->atom->extra, nullptr); ASSERT_NE(lmp->atom->mass, nullptr); ASSERT_NE(lmp->atom->mass_setflag, nullptr); BEGIN_HIDE_OUTPUT(); command("write_data test_atom_styles.data"); command("clear"); command("units real"); command("newton off on"); command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); command("atom_style hybrid template twomols charge"); command("pair_style zero 4.0"); command("bond_style zero"); command("angle_style zero"); command("atom_modify map array"); command("read_data test_atom_styles.data"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 12); ASSERT_EQ(lmp->atom->nlocal, 12); ASSERT_EQ(lmp->atom->nbonds, 6); ASSERT_EQ(lmp->atom->nangles, 3); ASSERT_EQ(lmp->atom->nbondtypes, 2); ASSERT_EQ(lmp->atom->nangletypes, 2); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); ASSERT_EQ(lmp->atom->ntypes, 4); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 12); auto molecule = lmp->atom->molecule; auto molindex = lmp->atom->molindex; auto molatom = lmp->atom->molatom; ASSERT_EQ(molecule[GETIDX(1)], 1); ASSERT_EQ(molecule[GETIDX(2)], 1); ASSERT_EQ(molecule[GETIDX(3)], 1); ASSERT_EQ(molecule[GETIDX(4)], 2); ASSERT_EQ(molecule[GETIDX(5)], 2); ASSERT_EQ(molecule[GETIDX(6)], 2); ASSERT_EQ(molecule[GETIDX(7)], 3); ASSERT_EQ(molecule[GETIDX(8)], 3); ASSERT_EQ(molecule[GETIDX(9)], 3); ASSERT_EQ(molecule[GETIDX(10)], 0); ASSERT_EQ(molecule[GETIDX(11)], 0); ASSERT_EQ(molecule[GETIDX(12)], 0); ASSERT_EQ(molindex[GETIDX(1)], 0); ASSERT_EQ(molindex[GETIDX(2)], 0); ASSERT_EQ(molindex[GETIDX(3)], 0); ASSERT_EQ(molindex[GETIDX(4)], 0); ASSERT_EQ(molindex[GETIDX(5)], 0); ASSERT_EQ(molindex[GETIDX(6)], 0); ASSERT_EQ(molindex[GETIDX(7)], 0); ASSERT_EQ(molindex[GETIDX(8)], 0); ASSERT_EQ(molindex[GETIDX(9)], 0); ASSERT_EQ(molindex[GETIDX(10)], -1); ASSERT_EQ(molindex[GETIDX(11)], -1); ASSERT_EQ(molindex[GETIDX(12)], -1); ASSERT_EQ(molatom[GETIDX(1)], 0); ASSERT_EQ(molatom[GETIDX(2)], 1); ASSERT_EQ(molatom[GETIDX(3)], 2); ASSERT_EQ(molatom[GETIDX(4)], 0); ASSERT_EQ(molatom[GETIDX(5)], 1); ASSERT_EQ(molatom[GETIDX(6)], 2); ASSERT_EQ(molatom[GETIDX(7)], 0); ASSERT_EQ(molatom[GETIDX(8)], 1); ASSERT_EQ(molatom[GETIDX(9)], 2); ASSERT_EQ(molatom[GETIDX(10)], -1); ASSERT_EQ(molatom[GETIDX(11)], -1); ASSERT_EQ(molatom[GETIDX(12)], -1); BEGIN_HIDE_OUTPUT(); command("clear"); command("units real"); command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); command("atom_style hybrid template twomols charge"); command("pair_style zero 4.0"); command("bond_style zero"); command("angle_style zero"); command("atom_modify map array"); command("read_data test_atom_styles.data"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 12); ASSERT_EQ(lmp->atom->nlocal, 12); ASSERT_EQ(lmp->atom->nbonds, 6); ASSERT_EQ(lmp->atom->nangles, 3); ASSERT_EQ(lmp->atom->nbondtypes, 2); ASSERT_EQ(lmp->atom->nangletypes, 2); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); ASSERT_EQ(lmp->atom->ntypes, 4); ASSERT_NE(lmp->atom->sametag, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 12); molecule = lmp->atom->molecule; molindex = lmp->atom->molindex; molatom = lmp->atom->molatom; ASSERT_EQ(molindex[GETIDX(1)], 0); ASSERT_EQ(molindex[GETIDX(2)], 0); ASSERT_EQ(molindex[GETIDX(3)], 0); ASSERT_EQ(molindex[GETIDX(4)], 0); ASSERT_EQ(molindex[GETIDX(5)], 0); ASSERT_EQ(molindex[GETIDX(6)], 0); ASSERT_EQ(molindex[GETIDX(7)], 0); ASSERT_EQ(molindex[GETIDX(8)], 0); ASSERT_EQ(molindex[GETIDX(9)], 0); ASSERT_EQ(molindex[GETIDX(10)], -1); ASSERT_EQ(molindex[GETIDX(11)], -1); ASSERT_EQ(molindex[GETIDX(12)], -1); ASSERT_EQ(molatom[GETIDX(1)], 0); ASSERT_EQ(molatom[GETIDX(2)], 1); ASSERT_EQ(molatom[GETIDX(3)], 2); ASSERT_EQ(molatom[GETIDX(4)], 0); ASSERT_EQ(molatom[GETIDX(5)], 1); ASSERT_EQ(molatom[GETIDX(6)], 2); ASSERT_EQ(molatom[GETIDX(7)], 0); ASSERT_EQ(molatom[GETIDX(8)], 1); ASSERT_EQ(molatom[GETIDX(9)], 2); ASSERT_EQ(molatom[GETIDX(10)], -1); ASSERT_EQ(molatom[GETIDX(11)], -1); ASSERT_EQ(molatom[GETIDX(12)], -1); auto x = lmp->atom->x; auto v = lmp->atom->v; auto type = lmp->atom->type; auto q = lmp->atom->q; EXPECT_NEAR(x[GETIDX(10)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(10)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(10)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(11)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(11)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(11)][2], -2.1, EPSILON); EXPECT_NEAR(x[GETIDX(12)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(12)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(12)][2], 2.1, EPSILON); EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(7)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(7)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(7)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(8)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(8)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(8)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(9)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(9)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(9)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(10)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(10)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(10)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(11)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(11)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(11)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(12)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(12)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(12)][2], 0.0, EPSILON); EXPECT_NEAR(q[GETIDX(1)], -0.8472, EPSILON); EXPECT_NEAR(q[GETIDX(2)], 0.4236, EPSILON); EXPECT_NEAR(q[GETIDX(3)], 0.4236, EPSILON); EXPECT_NEAR(q[GETIDX(4)], -0.8472, EPSILON); EXPECT_NEAR(q[GETIDX(5)], 0.4236, EPSILON); EXPECT_NEAR(q[GETIDX(6)], 0.4236, EPSILON); EXPECT_NEAR(q[GETIDX(7)], -0.8472, EPSILON); EXPECT_NEAR(q[GETIDX(8)], 0.4236, EPSILON); EXPECT_NEAR(q[GETIDX(9)], 0.4236, EPSILON); EXPECT_NEAR(q[GETIDX(10)], 0.7, EPSILON); EXPECT_NEAR(q[GETIDX(11)], -0.35, EPSILON); EXPECT_NEAR(q[GETIDX(12)], -0.35, EPSILON); ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 2); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(4)], 1); ASSERT_EQ(type[GETIDX(5)], 2); ASSERT_EQ(type[GETIDX(6)], 2); ASSERT_EQ(type[GETIDX(7)], 1); ASSERT_EQ(type[GETIDX(8)], 2); ASSERT_EQ(type[GETIDX(9)], 2); ASSERT_EQ(type[GETIDX(10)], 3); ASSERT_EQ(type[GETIDX(11)], 3); ASSERT_EQ(type[GETIDX(12)], 4); BEGIN_HIDE_OUTPUT(); command("group two id 7:10"); command("delete_atoms group two compress no"); command("write_restart test_atom_styles.restart"); command("clear"); command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); command("read_restart test_atom_styles.restart"); command("replicate 1 1 2 bbox"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 16); ASSERT_EQ(lmp->atom->nlocal, 16); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); ASSERT_EQ(lmp->atom->ntypes, 4); ASSERT_EQ(lmp->atom->nbonds, 8); ASSERT_EQ(lmp->atom->nangles, 4); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); ASSERT_EQ(lmp->atom->map_tag_max, 24); type = lmp->atom->type; molecule = lmp->atom->molecule; molindex = lmp->atom->molindex; molatom = lmp->atom->molatom; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 2); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(4)], 1); ASSERT_EQ(type[GETIDX(5)], 2); ASSERT_EQ(type[GETIDX(6)], 2); ASSERT_EQ(type[GETIDX(11)], 3); ASSERT_EQ(type[GETIDX(12)], 4); ASSERT_EQ(type[GETIDX(13)], 1); ASSERT_EQ(type[GETIDX(14)], 2); ASSERT_EQ(type[GETIDX(15)], 2); ASSERT_EQ(type[GETIDX(16)], 1); ASSERT_EQ(type[GETIDX(17)], 2); ASSERT_EQ(type[GETIDX(18)], 2); ASSERT_EQ(type[GETIDX(23)], 3); ASSERT_EQ(type[GETIDX(24)], 4); ASSERT_EQ(molindex[GETIDX(1)], 0); ASSERT_EQ(molindex[GETIDX(2)], 0); ASSERT_EQ(molindex[GETIDX(3)], 0); ASSERT_EQ(molindex[GETIDX(4)], 0); ASSERT_EQ(molindex[GETIDX(5)], 0); ASSERT_EQ(molindex[GETIDX(6)], 0); ASSERT_EQ(molindex[GETIDX(11)], -1); ASSERT_EQ(molindex[GETIDX(12)], -1); ASSERT_EQ(molindex[GETIDX(13)], 0); ASSERT_EQ(molindex[GETIDX(14)], 0); ASSERT_EQ(molindex[GETIDX(15)], 0); ASSERT_EQ(molindex[GETIDX(16)], 0); ASSERT_EQ(molindex[GETIDX(17)], 0); ASSERT_EQ(molindex[GETIDX(18)], 0); ASSERT_EQ(molindex[GETIDX(23)], -1); ASSERT_EQ(molindex[GETIDX(24)], -1); ASSERT_EQ(molatom[GETIDX(1)], 0); ASSERT_EQ(molatom[GETIDX(2)], 1); ASSERT_EQ(molatom[GETIDX(3)], 2); ASSERT_EQ(molatom[GETIDX(4)], 0); ASSERT_EQ(molatom[GETIDX(5)], 1); ASSERT_EQ(molatom[GETIDX(6)], 2); ASSERT_EQ(molatom[GETIDX(11)], -1); ASSERT_EQ(molatom[GETIDX(12)], -1); ASSERT_EQ(molatom[GETIDX(13)], 0); ASSERT_EQ(molatom[GETIDX(14)], 1); ASSERT_EQ(molatom[GETIDX(15)], 2); ASSERT_EQ(molatom[GETIDX(16)], 0); ASSERT_EQ(molatom[GETIDX(17)], 1); ASSERT_EQ(molatom[GETIDX(18)], 2); ASSERT_EQ(molatom[GETIDX(23)], -1); ASSERT_EQ(molatom[GETIDX(24)], -1); BEGIN_HIDE_OUTPUT(); command("reset_atom_ids"); END_HIDE_OUTPUT(); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_tag_max, 16); type = lmp->atom->type; molecule = lmp->atom->molecule; molindex = lmp->atom->molindex; molatom = lmp->atom->molatom; ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 2); ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(4)], 1); ASSERT_EQ(type[GETIDX(5)], 2); ASSERT_EQ(type[GETIDX(6)], 2); ASSERT_EQ(type[GETIDX(7)], 4); ASSERT_EQ(type[GETIDX(8)], 3); ASSERT_EQ(type[GETIDX(9)], 1); ASSERT_EQ(type[GETIDX(10)], 2); ASSERT_EQ(type[GETIDX(11)], 2); ASSERT_EQ(type[GETIDX(12)], 1); ASSERT_EQ(type[GETIDX(13)], 2); ASSERT_EQ(type[GETIDX(14)], 2); ASSERT_EQ(type[GETIDX(15)], 4); ASSERT_EQ(type[GETIDX(16)], 3); ASSERT_EQ(molatom[GETIDX(1)], 0); ASSERT_EQ(molatom[GETIDX(2)], 1); ASSERT_EQ(molatom[GETIDX(3)], 2); ASSERT_EQ(molatom[GETIDX(4)], 0); ASSERT_EQ(molatom[GETIDX(5)], 1); ASSERT_EQ(molatom[GETIDX(6)], 2); ASSERT_EQ(molatom[GETIDX(7)], -1); ASSERT_EQ(molatom[GETIDX(8)], -1); ASSERT_EQ(molatom[GETIDX(9)], 0); ASSERT_EQ(molatom[GETIDX(10)], 1); ASSERT_EQ(molatom[GETIDX(11)], 2); ASSERT_EQ(molatom[GETIDX(12)], 0); ASSERT_EQ(molatom[GETIDX(13)], 1); ASSERT_EQ(molatom[GETIDX(14)], 2); ASSERT_EQ(molatom[GETIDX(15)], -1); ASSERT_EQ(molatom[GETIDX(16)], -1); } TEST_F(AtomStyleTest, bond) { if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); BEGIN_HIDE_OUTPUT(); command("atom_style bond"); command("newton on"); END_HIDE_OUTPUT(); AtomState expected; expected.atom_style = "bond"; expected.molecular = Atom::MOLECULAR; expected.tag_enable = 1; expected.molecule_flag = 1; expected.has_type = true; expected.has_mask = true; expected.has_image = true; expected.has_x = true; expected.has_v = true; expected.has_f = true; expected.has_bonds = true; expected.has_nspecial = true; expected.has_special = true; expected.map_style = 3; ASSERT_ATOM_STATE_EQ(lmp->atom, expected); BEGIN_HIDE_OUTPUT(); command("create_box 3 box bond/types 2 " "extra/bond/per/atom 2 extra/special/per/atom 4"); command("create_atoms 1 single -2.0 2.0 0.1"); command("create_atoms 1 single -2.0 -2.0 -0.1"); command("create_atoms 2 single 2.0 2.0 -0.1"); command("create_atoms 2 single 2.0 -2.0 0.1"); command("create_atoms 3 single 2.0 2.0 -2.1"); command("create_atoms 3 single 2.0 -2.0 2.1"); command("mass 1 4.0"); command("mass 2 2.4"); command("mass 3 4.4"); command("bond_style zero"); command("bond_coeff * 4.0"); command("pair_coeff * *"); command("create_bonds single/bond 1 1 5"); command("create_bonds single/bond 1 1 3"); command("create_bonds single/bond 2 3 5"); command("create_bonds single/bond 2 3 6"); command("create_bonds single/bond 2 5 6"); END_HIDE_OUTPUT(); 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, Atom::MOLECULAR); 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); // change sign on a couple of bond types. this will be undone on writing // a data file and thus should be positive again after reading it lmp->atom->bond_type[GETIDX(1)][0] *= -1; lmp->atom->bond_type[GETIDX(5)][0] *= -1; BEGIN_HIDE_OUTPUT(); command("write_data test_atom_styles.data nocoeff"); command("clear"); command("units real"); command("newton off"); command("atom_style bond"); command("pair_style zero 4.0"); command("bond_style zero"); command("atom_modify map array"); command("read_data test_atom_styles.data"); command("pair_coeff * *"); command("bond_coeff * 4.0"); END_HIDE_OUTPUT(); 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, Atom::MOLECULAR); 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, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); auto num_bond = lmp->atom->num_bond; auto bond_type = lmp->atom->bond_type; auto bond_atom = lmp->atom->bond_atom; ASSERT_EQ(num_bond[GETIDX(1)], 2); ASSERT_EQ(num_bond[GETIDX(2)], 0); ASSERT_EQ(num_bond[GETIDX(3)], 3); ASSERT_EQ(num_bond[GETIDX(4)], 0); ASSERT_EQ(num_bond[GETIDX(5)], 3); ASSERT_EQ(num_bond[GETIDX(6)], 2); ASSERT_EQ(bond_type[GETIDX(1)][0], 1); ASSERT_EQ(bond_type[GETIDX(1)][1], 1); ASSERT_EQ(bond_type[GETIDX(3)][0], 1); ASSERT_EQ(bond_type[GETIDX(3)][1], 2); ASSERT_EQ(bond_type[GETIDX(3)][2], 2); ASSERT_EQ(bond_type[GETIDX(5)][0], 1); ASSERT_EQ(bond_type[GETIDX(5)][1], 2); ASSERT_EQ(bond_type[GETIDX(5)][2], 2); ASSERT_EQ(bond_type[GETIDX(6)][0], 2); ASSERT_EQ(bond_type[GETIDX(6)][1], 2); ASSERT_EQ(bond_atom[GETIDX(1)][0], 5); ASSERT_EQ(bond_atom[GETIDX(1)][1], 3); ASSERT_EQ(bond_atom[GETIDX(3)][0], 1); ASSERT_EQ(bond_atom[GETIDX(3)][1], 5); ASSERT_EQ(bond_atom[GETIDX(3)][2], 6); ASSERT_EQ(bond_atom[GETIDX(5)][0], 1); ASSERT_EQ(bond_atom[GETIDX(5)][1], 3); ASSERT_EQ(bond_atom[GETIDX(5)][2], 6); ASSERT_EQ(bond_atom[GETIDX(6)][0], 3); ASSERT_EQ(bond_atom[GETIDX(6)][1], 5); BEGIN_HIDE_OUTPUT(); command("clear"); command("units real"); command("atom_style bond"); command("pair_style zero 4.0"); command("bond_style zero"); command("atom_modify map array"); command("read_data test_atom_styles.data"); command("pair_coeff * *"); command("bond_coeff * 4.0"); END_HIDE_OUTPUT(); 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, Atom::MOLECULAR); 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, Atom::MAP_ARRAY); 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; num_bond = lmp->atom->num_bond; bond_type = lmp->atom->bond_type; bond_atom = lmp->atom->bond_atom; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON); EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON); EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); 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_type[GETIDX(1)][0], 1); ASSERT_EQ(bond_type[GETIDX(1)][1], 1); ASSERT_EQ(bond_type[GETIDX(3)][0], 2); ASSERT_EQ(bond_type[GETIDX(3)][1], 2); ASSERT_EQ(bond_type[GETIDX(5)][0], 2); 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); // change sign on bonds again. they will be toggled back in the restart lmp->atom->bond_type[GETIDX(1)][0] *= -1; lmp->atom->bond_type[GETIDX(5)][0] *= -1; BEGIN_HIDE_OUTPUT(); command("pair_coeff * *"); command("group two id 2:4:2"); command("delete_atoms group two compress no"); command("write_restart test_atom_styles.restart"); command("clear"); command("read_restart test_atom_styles.restart"); command("replicate 1 1 2 bbox"); END_HIDE_OUTPUT(); 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, Atom::MOLECULAR); 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; num_bond = lmp->atom->num_bond; bond_atom = lmp->atom->bond_atom; bond_type = lmp->atom->bond_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); ASSERT_EQ(num_bond[GETIDX(1)], 2); ASSERT_EQ(num_bond[GETIDX(3)], 2); ASSERT_EQ(num_bond[GETIDX(5)], 1); ASSERT_EQ(num_bond[GETIDX(6)], 0); ASSERT_EQ(num_bond[GETIDX(7)], 2); ASSERT_EQ(num_bond[GETIDX(9)], 2); ASSERT_EQ(num_bond[GETIDX(11)], 1); ASSERT_EQ(num_bond[GETIDX(12)], 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); ASSERT_EQ(bond_atom[GETIDX(7)][0], 11); ASSERT_EQ(bond_atom[GETIDX(7)][1], 9); ASSERT_EQ(bond_atom[GETIDX(9)][0], 11); ASSERT_EQ(bond_atom[GETIDX(9)][1], 12); ASSERT_EQ(bond_atom[GETIDX(11)][0], 12); ASSERT_EQ(bond_type[GETIDX(1)][0], 1); ASSERT_EQ(bond_type[GETIDX(1)][1], 1); ASSERT_EQ(bond_type[GETIDX(3)][0], 2); ASSERT_EQ(bond_type[GETIDX(3)][1], 2); ASSERT_EQ(bond_type[GETIDX(5)][0], 2); ASSERT_EQ(bond_type[GETIDX(7)][0], 1); ASSERT_EQ(bond_type[GETIDX(7)][1], 1); ASSERT_EQ(bond_type[GETIDX(9)][0], 2); ASSERT_EQ(bond_type[GETIDX(9)][1], 2); ASSERT_EQ(bond_type[GETIDX(11)][0], 2); BEGIN_HIDE_OUTPUT(); command("delete_bonds all bond 2"); command("reset_atom_ids"); END_HIDE_OUTPUT(); 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); 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)], 1); ASSERT_EQ(num_bond[GETIDX(5)], 2); ASSERT_EQ(num_bond[GETIDX(6)], 0); ASSERT_EQ(num_bond[GETIDX(7)], 2); ASSERT_EQ(num_bond[GETIDX(8)], 1); ASSERT_EQ(bond_atom[GETIDX(1)][0], 4); ASSERT_EQ(bond_atom[GETIDX(1)][1], 3); ASSERT_EQ(bond_atom[GETIDX(3)][0], 4); ASSERT_EQ(bond_atom[GETIDX(3)][1], 2); ASSERT_EQ(bond_atom[GETIDX(4)][0], 2); ASSERT_EQ(bond_atom[GETIDX(5)][0], 8); ASSERT_EQ(bond_atom[GETIDX(5)][1], 7); ASSERT_EQ(bond_atom[GETIDX(7)][0], 8); ASSERT_EQ(bond_atom[GETIDX(7)][1], 6); ASSERT_EQ(bond_atom[GETIDX(8)][0], 6); ASSERT_EQ(bond_type[GETIDX(1)][0], 1); ASSERT_EQ(bond_type[GETIDX(1)][1], 1); ASSERT_EQ(bond_type[GETIDX(3)][0], -2); ASSERT_EQ(bond_type[GETIDX(3)][1], -2); ASSERT_EQ(bond_type[GETIDX(4)][0], -2); ASSERT_EQ(bond_type[GETIDX(5)][0], 1); ASSERT_EQ(bond_type[GETIDX(5)][1], 1); ASSERT_EQ(bond_type[GETIDX(7)][0], -2); ASSERT_EQ(bond_type[GETIDX(7)][1], -2); ASSERT_EQ(bond_type[GETIDX(8)][0], -2); } TEST_F(AtomStyleTest, angle) { if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); BEGIN_HIDE_OUTPUT(); command("atom_style angle"); command("newton on"); END_HIDE_OUTPUT(); AtomState expected; expected.atom_style = "angle"; expected.molecular = Atom::MOLECULAR; expected.tag_enable = 1; expected.molecule_flag = 1; expected.has_type = true; expected.has_mask = true; expected.has_image = true; expected.has_x = true; expected.has_v = true; expected.has_f = true; expected.has_bonds = true; expected.has_angles = true; expected.has_nspecial = true; expected.has_special = true; expected.map_style = 3; ASSERT_ATOM_STATE_EQ(lmp->atom, expected); BEGIN_HIDE_OUTPUT(); command("create_box 3 box bond/types 2 angle/types 2 " "extra/bond/per/atom 2 extra/angle/per/atom 1 " "extra/special/per/atom 4"); command("create_atoms 1 single -2.0 2.0 0.1"); command("create_atoms 1 single -2.0 -2.0 -0.1"); command("create_atoms 2 single 2.0 2.0 -0.1"); command("create_atoms 2 single 2.0 -2.0 0.1"); command("create_atoms 3 single 2.0 2.0 -2.1"); command("create_atoms 3 single 2.0 -2.0 2.1"); command("mass 1 4.0"); command("mass 2 2.4"); command("mass 3 4.4"); command("pair_coeff * *"); command("bond_style zero"); command("bond_coeff * 4.0"); command("angle_style zero"); command("angle_coeff * 90.0"); command("create_bonds single/bond 1 1 3"); command("create_bonds single/bond 1 1 5"); command("create_bonds single/bond 2 3 5"); command("create_bonds single/bond 2 3 6"); command("create_bonds single/bond 2 5 6"); command("create_bonds single/angle 1 1 3 5"); command("create_bonds single/angle 2 3 5 6"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle")); 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->nangles, 2); ASSERT_EQ(lmp->atom->nangletypes, 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, Atom::MOLECULAR); 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); // change sign on a couple of angle types. this will be undone on writing // a data file and thus should be positive again after reading it lmp->atom->angle_type[GETIDX(3)][0] *= -1; lmp->atom->angle_type[GETIDX(5)][0] *= -1; BEGIN_HIDE_OUTPUT(); command("write_data test_atom_styles.data nocoeff"); command("clear"); command("units real"); command("newton off"); command("atom_style angle"); command("pair_style zero 4.0"); command("bond_style zero"); command("angle_style zero"); command("atom_modify map array"); command("read_data test_atom_styles.data"); command("pair_coeff * *"); command("bond_coeff * 4.0"); command("angle_coeff * 90.0"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle")); 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, Atom::MOLECULAR); 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, Atom::MAP_ARRAY); ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 6); auto num_bond = lmp->atom->num_bond; auto bond_type = lmp->atom->bond_type; auto bond_atom = lmp->atom->bond_atom; auto num_angle = lmp->atom->num_angle; auto angle_type = lmp->atom->angle_type; auto angle_atom1 = lmp->atom->angle_atom1; auto angle_atom2 = lmp->atom->angle_atom2; auto angle_atom3 = lmp->atom->angle_atom3; ASSERT_EQ(num_bond[GETIDX(1)], 2); ASSERT_EQ(num_bond[GETIDX(2)], 0); ASSERT_EQ(num_bond[GETIDX(3)], 3); ASSERT_EQ(num_bond[GETIDX(4)], 0); ASSERT_EQ(num_bond[GETIDX(5)], 3); ASSERT_EQ(num_bond[GETIDX(6)], 2); ASSERT_EQ(bond_type[GETIDX(1)][0], 1); ASSERT_EQ(bond_type[GETIDX(1)][1], 1); ASSERT_EQ(bond_type[GETIDX(3)][0], 1); ASSERT_EQ(bond_type[GETIDX(3)][1], 2); ASSERT_EQ(bond_type[GETIDX(3)][2], 2); ASSERT_EQ(bond_type[GETIDX(5)][0], 1); ASSERT_EQ(bond_type[GETIDX(5)][1], 2); ASSERT_EQ(bond_type[GETIDX(5)][2], 2); ASSERT_EQ(bond_type[GETIDX(6)][0], 2); ASSERT_EQ(bond_type[GETIDX(6)][1], 2); ASSERT_EQ(bond_atom[GETIDX(1)][0], 3); ASSERT_EQ(bond_atom[GETIDX(1)][1], 5); ASSERT_EQ(bond_atom[GETIDX(3)][0], 1); ASSERT_EQ(bond_atom[GETIDX(3)][1], 5); ASSERT_EQ(bond_atom[GETIDX(3)][2], 6); ASSERT_EQ(bond_atom[GETIDX(5)][0], 1); ASSERT_EQ(bond_atom[GETIDX(5)][1], 3); ASSERT_EQ(bond_atom[GETIDX(5)][2], 6); ASSERT_EQ(bond_atom[GETIDX(6)][0], 3); ASSERT_EQ(bond_atom[GETIDX(6)][1], 5); ASSERT_EQ(num_angle[GETIDX(1)], 1); ASSERT_EQ(num_angle[GETIDX(2)], 0); ASSERT_EQ(num_angle[GETIDX(3)], 2); ASSERT_EQ(num_angle[GETIDX(4)], 0); ASSERT_EQ(num_angle[GETIDX(5)], 2); ASSERT_EQ(num_angle[GETIDX(6)], 1); ASSERT_EQ(angle_type[GETIDX(1)][0], 1); ASSERT_EQ(angle_type[GETIDX(3)][0], 1); ASSERT_EQ(angle_type[GETIDX(3)][1], 2); ASSERT_EQ(angle_type[GETIDX(5)][0], 1); ASSERT_EQ(angle_type[GETIDX(5)][1], 2); ASSERT_EQ(angle_type[GETIDX(6)][0], 2); ASSERT_EQ(angle_atom1[GETIDX(1)][0], 1); ASSERT_EQ(angle_atom2[GETIDX(1)][0], 3); ASSERT_EQ(angle_atom3[GETIDX(1)][0], 5); ASSERT_EQ(angle_atom1[GETIDX(3)][0], 1); ASSERT_EQ(angle_atom2[GETIDX(3)][0], 3); ASSERT_EQ(angle_atom3[GETIDX(3)][0], 5); ASSERT_EQ(angle_atom1[GETIDX(3)][1], 3); ASSERT_EQ(angle_atom2[GETIDX(3)][1], 5); ASSERT_EQ(angle_atom3[GETIDX(3)][1], 6); ASSERT_EQ(angle_atom1[GETIDX(5)][0], 1); ASSERT_EQ(angle_atom2[GETIDX(5)][0], 3); ASSERT_EQ(angle_atom3[GETIDX(5)][0], 5); ASSERT_EQ(angle_atom1[GETIDX(5)][1], 3); ASSERT_EQ(angle_atom2[GETIDX(5)][1], 5); ASSERT_EQ(angle_atom3[GETIDX(5)][1], 6); ASSERT_EQ(angle_atom1[GETIDX(6)][0], 3); ASSERT_EQ(angle_atom2[GETIDX(6)][0], 5); ASSERT_EQ(angle_atom3[GETIDX(6)][0], 6); BEGIN_HIDE_OUTPUT(); command("clear"); command("units real"); command("atom_style angle"); command("pair_style zero 4.0"); command("bond_style zero"); command("atom_modify map array"); command("read_data test_atom_styles.data"); command("pair_coeff * *"); command("bond_coeff * 4.0"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle")); 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, Atom::MOLECULAR); 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, Atom::MAP_ARRAY); 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; num_bond = lmp->atom->num_bond; bond_atom = lmp->atom->bond_atom; num_angle = lmp->atom->num_angle; angle_type = lmp->atom->angle_type; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON); EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON); EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); 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], 3); ASSERT_EQ(bond_atom[GETIDX(1)][1], 5); ASSERT_EQ(bond_atom[GETIDX(3)][0], 5); ASSERT_EQ(bond_atom[GETIDX(3)][1], 6); ASSERT_EQ(bond_atom[GETIDX(5)][0], 6); ASSERT_EQ(num_angle[GETIDX(1)], 0); ASSERT_EQ(num_angle[GETIDX(2)], 0); ASSERT_EQ(num_angle[GETIDX(3)], 1); ASSERT_EQ(num_angle[GETIDX(4)], 0); ASSERT_EQ(num_angle[GETIDX(5)], 1); ASSERT_EQ(num_angle[GETIDX(6)], 0); ASSERT_EQ(angle_type[GETIDX(3)][0], 1); ASSERT_EQ(angle_type[GETIDX(5)][0], 2); BEGIN_HIDE_OUTPUT(); command("pair_coeff * *"); command("group two id 2:4:2"); command("delete_atoms group two compress no"); command("write_restart test_atom_styles.restart"); command("clear"); command("read_restart test_atom_styles.restart"); command("replicate 1 1 2"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle")); 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, Atom::MOLECULAR); 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; num_angle = lmp->atom->num_angle; angle_type = lmp->atom->angle_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); ASSERT_EQ(num_angle[GETIDX(1)], 0); ASSERT_EQ(num_angle[GETIDX(3)], 1); ASSERT_EQ(num_angle[GETIDX(5)], 1); ASSERT_EQ(num_angle[GETIDX(6)], 0); ASSERT_EQ(num_angle[GETIDX(7)], 0); ASSERT_EQ(num_angle[GETIDX(9)], 1); ASSERT_EQ(num_angle[GETIDX(11)], 1); ASSERT_EQ(num_angle[GETIDX(12)], 0); ASSERT_EQ(angle_type[GETIDX(3)][0], 1); ASSERT_EQ(angle_type[GETIDX(5)][0], 2); ASSERT_EQ(angle_type[GETIDX(9)][0], 1); ASSERT_EQ(angle_type[GETIDX(11)][0], 2); BEGIN_HIDE_OUTPUT(); command("delete_bonds all angle 2"); command("reset_atom_ids"); END_HIDE_OUTPUT(); 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); ASSERT_EQ(num_angle[GETIDX(1)], 0); ASSERT_EQ(num_angle[GETIDX(2)], 0); ASSERT_EQ(num_angle[GETIDX(3)], 1); ASSERT_EQ(num_angle[GETIDX(4)], 1); ASSERT_EQ(num_angle[GETIDX(5)], 0); ASSERT_EQ(num_angle[GETIDX(6)], 0); ASSERT_EQ(num_angle[GETIDX(7)], 1); ASSERT_EQ(num_angle[GETIDX(8)], 1); ASSERT_EQ(angle_type[GETIDX(3)][0], 1); ASSERT_EQ(angle_type[GETIDX(4)][0], -2); ASSERT_EQ(angle_type[GETIDX(7)][0], 1); ASSERT_EQ(angle_type[GETIDX(8)][0], -2); } TEST_F(AtomStyleTest, full_ellipsoid) { if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP(); if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); BEGIN_HIDE_OUTPUT(); command("atom_style hybrid full ellipsoid"); END_HIDE_OUTPUT(); AtomState expected; expected.atom_style = "hybrid"; expected.molecular = Atom::MOLECULAR; expected.tag_enable = 1; expected.molecule_flag = 1; expected.ellipsoid_flag = 1; expected.q_flag = 1; expected.rmass_flag = 1; expected.torque_flag = 1; expected.angmom_flag = 1; expected.has_type = true; expected.has_mask = true; expected.has_image = true; expected.has_x = true; expected.has_v = true; expected.has_f = true; expected.has_bonds = true; expected.has_angles = true; expected.has_dihedral = true; expected.has_improper = true; expected.has_nspecial = true; expected.has_special = true; expected.map_style = 3; ASSERT_ATOM_STATE_EQ(lmp->atom, expected); auto hybrid = (AtomVecHybrid *)lmp->atom->avec; ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_EQ(hybrid->nstyles, 2); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("full")); ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("ellipsoid")); ASSERT_NE(hybrid->styles[0], nullptr); ASSERT_NE(hybrid->styles[1], nullptr); BEGIN_HIDE_OUTPUT(); command("create_box 3 box bond/types 2 " "extra/bond/per/atom 2 extra/special/per/atom 4"); command("create_atoms 1 single -2.0 2.0 0.1"); command("create_atoms 1 single -2.0 -2.0 -0.1"); command("create_atoms 2 single 2.0 2.0 -0.1"); command("create_atoms 2 single 2.0 -2.0 0.1"); command("create_atoms 3 single 2.0 2.0 -2.1"); command("create_atoms 3 single 2.0 -2.0 2.1"); command("set type 1 mass 4.0"); command("set type 2 mass 2.4"); command("set type 3 mass 4.4"); command("mass 1 4.0"); command("mass 2 2.4"); command("mass 3 4.4"); command("set type 1 shape 1.0 1.0 1.0"); command("set type 2 shape 3.0 0.8 1.1"); command("set atom 1 quat 1.0 0.0 0.0 0.0"); command("set atom 2 quat 0.0 1.0 0.0 90.0"); command("set atom 3 quat 1.0 0.0 1.0 30.0"); command("set atom 4 quat 1.0 1.0 1.0 60.0"); command("set atom 1 charge -0.5"); command("set atom 2 charge 0.5"); command("set atom 3 charge -1.0"); command("set atom 4 charge 1.0"); command("set atom 5 charge 2.0"); command("set atom 6 charge -2.0"); command("bond_style zero"); command("bond_coeff * 4.0"); command("pair_coeff * *"); command("create_bonds single/bond 1 1 5"); command("create_bonds single/bond 1 1 3"); command("create_bonds single/bond 2 3 5"); command("create_bonds single/bond 2 3 6"); command("create_bonds single/bond 2 5 6"); END_HIDE_OUTPUT(); 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, Atom::MOLECULAR); 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); BEGIN_HIDE_OUTPUT(); command("write_data test_atom_styles.data nocoeff"); command("clear"); command("units real"); command("atom_style hybrid full ellipsoid"); command("pair_style zero 4.0"); command("bond_style zero"); command("atom_modify map array"); command("read_data test_atom_styles.data"); command("pair_coeff * *"); command("bond_coeff * 4.0"); END_HIDE_OUTPUT(); 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, Atom::MOLECULAR); 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, Atom::MAP_ARRAY); 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; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(5)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(5)][2], -2.1, EPSILON); EXPECT_NEAR(x[GETIDX(6)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(6)][2], 2.1, EPSILON); EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); 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); EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON); EXPECT_NEAR(q[GETIDX(2)], 0.5, EPSILON); EXPECT_NEAR(q[GETIDX(3)], -1.0, EPSILON); EXPECT_NEAR(q[GETIDX(4)], 1.0, EPSILON); EXPECT_NEAR(q[GETIDX(5)], 2.0, EPSILON); EXPECT_NEAR(q[GETIDX(6)], -2.0, EPSILON); 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); EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(2)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON); EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON); EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON); EXPECT_NEAR(bonus[1].shape[0], 0.5, EPSILON); EXPECT_NEAR(bonus[1].shape[1], 0.5, EPSILON); EXPECT_NEAR(bonus[1].shape[2], 0.5, EPSILON); EXPECT_NEAR(bonus[2].shape[0], 1.5, EPSILON); EXPECT_NEAR(bonus[2].shape[1], 0.4, EPSILON); EXPECT_NEAR(bonus[2].shape[2], 0.55, EPSILON); EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON); EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON); EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON); EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[0], sqrt(0.5), EPSILON); EXPECT_NEAR(bonus[1].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[2], sqrt(0.5), EPSILON); EXPECT_NEAR(bonus[1].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[0], 0.9351131265310294, EPSILON); EXPECT_NEAR(bonus[2].quat[1], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[3], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[3].quat[0], sqrt(0.5), EPSILON); EXPECT_NEAR(bonus[3].quat[1], sqrt(5.0 / 30.0), EPSILON); EXPECT_NEAR(bonus[3].quat[2], sqrt(5.0 / 30.0), EPSILON); EXPECT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), EPSILON); BEGIN_HIDE_OUTPUT(); command("pair_coeff * *"); command("group two id 2:4:2"); command("delete_atoms group two compress no"); command("write_restart test_atom_styles.restart"); command("clear"); command("read_restart test_atom_styles.restart"); command("replicate 1 1 2 bbox"); END_HIDE_OUTPUT(); 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, Atom::MOLECULAR); 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); EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(5)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(7)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(9)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(11)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(12)], 4.4, EPSILON); EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON); EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON); EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON); EXPECT_NEAR(bonus[1].shape[0], 1.5, EPSILON); EXPECT_NEAR(bonus[1].shape[1], 0.4, EPSILON); EXPECT_NEAR(bonus[1].shape[2], 0.55, EPSILON); EXPECT_NEAR(bonus[2].shape[0], 0.5, EPSILON); EXPECT_NEAR(bonus[2].shape[1], 0.5, EPSILON); EXPECT_NEAR(bonus[2].shape[2], 0.5, EPSILON); EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON); EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON); EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON); EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[0], 0.9351131265310294, EPSILON); EXPECT_NEAR(bonus[1].quat[1], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[1].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[3], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[2].quat[0], 1.0, EPSILON); EXPECT_NEAR(bonus[2].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[3].quat[0], 0.9351131265310294, EPSILON); EXPECT_NEAR(bonus[3].quat[1], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[3].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON); BEGIN_HIDE_OUTPUT(); command("reset_atom_ids"); END_HIDE_OUTPUT(); 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); EXPECT_NEAR(rmass[GETIDX(1)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(2)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(4)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(5)], 4, EPSILON); EXPECT_NEAR(rmass[GETIDX(6)], 4.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(7)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(8)], 4.4, EPSILON); EXPECT_NEAR(bonus[0].shape[0], 0.5, EPSILON); EXPECT_NEAR(bonus[0].shape[1], 0.5, EPSILON); EXPECT_NEAR(bonus[0].shape[2], 0.5, EPSILON); EXPECT_NEAR(bonus[1].shape[0], 1.5, EPSILON); EXPECT_NEAR(bonus[1].shape[1], 0.4, EPSILON); EXPECT_NEAR(bonus[1].shape[2], 0.55, EPSILON); EXPECT_NEAR(bonus[2].shape[0], 0.5, EPSILON); EXPECT_NEAR(bonus[2].shape[1], 0.5, EPSILON); EXPECT_NEAR(bonus[2].shape[2], 0.5, EPSILON); EXPECT_NEAR(bonus[3].shape[0], 1.5, EPSILON); EXPECT_NEAR(bonus[3].shape[1], 0.4, EPSILON); EXPECT_NEAR(bonus[3].shape[2], 0.55, EPSILON); EXPECT_NEAR(bonus[0].quat[0], 1.0, EPSILON); EXPECT_NEAR(bonus[0].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[0].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[0], 0.9351131265310294, EPSILON); EXPECT_NEAR(bonus[1].quat[1], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[1].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[1].quat[3], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[2].quat[0], 1.0, EPSILON); EXPECT_NEAR(bonus[2].quat[1], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[2].quat[3], 0.0, EPSILON); EXPECT_NEAR(bonus[3].quat[0], 0.9351131265310294, EPSILON); EXPECT_NEAR(bonus[3].quat[1], 0.25056280708573159, EPSILON); EXPECT_NEAR(bonus[3].quat[2], 0.0, EPSILON); EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON); } TEST_F(AtomStyleTest, property_atom) { BEGIN_HIDE_OUTPUT(); command("atom_modify map array"); command("fix Properties all property/atom " "i_one d_two mol d_three q rmass i2_four 2 d2_five 3 ghost yes"); END_HIDE_OUTPUT(); AtomState expected; expected.atom_style = "atomic"; expected.molecular = Atom::ATOMIC; expected.tag_enable = 1; expected.map_style = 1; expected.map_user = 1; expected.has_type = true; expected.has_image = true; expected.has_mask = true; expected.has_x = true; expected.has_v = true; expected.has_f = true; expected.has_ivname = true; expected.has_dvname = true; expected.has_ianame = true; expected.has_daname = true; expected.has_extra_grow = true; expected.has_extra_restart = true; expected.has_extra_border = true; expected.molecule_flag = 1; expected.q_flag = 1; expected.rmass_flag = 1; expected.nivector = 1; expected.ndvector = 2; expected.nextra_grow = 1; expected.nextra_grow_max = 1; expected.nextra_restart = 1; expected.nextra_restart_max = 1; expected.nextra_border = 1; expected.nextra_border_max = 1; ASSERT_ATOM_STATE_EQ(lmp->atom, expected); BEGIN_HIDE_OUTPUT(); command("create_box 2 box"); command("create_atoms 1 single -2.0 2.0 0.1"); command("create_atoms 1 single -2.0 -2.0 -0.1"); command("create_atoms 2 single 2.0 2.0 -0.1"); command("create_atoms 2 single 2.0 -2.0 0.1"); command("mass 1 4.0"); command("mass 2 2.4"); command("set atom 1 charge -0.5"); command("set atom 2 charge 0.5"); command("set atom 3 charge -1.0"); command("set atom 4 charge 1.0"); command("set type 1 mass 4.0"); command("set type 2 mass 2.4"); command("set atom 1 mol 1"); command("set atom 2 mol 2"); command("set atom 3 mol 2"); command("set atom 4 mol 1"); command("set atom * i_one -5"); command("set atom 3* i_one 5"); command("set type 1 d_two 2.0"); command("set type 2 d_two 1.0"); command("set atom 1 d_three -2.5"); command("set atom 2 d_three -1.0"); command("set atom 3 d_three 0.5"); command("set atom 4 d_three 2.0"); command("set atom * d2_five[1] -5.9"); command("set atom * d2_five[2] 1.1e-2"); command("set atom * d2_five[3] .1"); command("set atom 1*2 i2_four[1] -2"); command("set atom 3*4 i2_four[1] -1"); command("set atom * i2_four[2] 2"); END_HIDE_OUTPUT(); expected.natoms = 4; expected.nlocal = 4; expected.map_tag_max = 4; expected.nmax = 16384; expected.ntypes = 2; expected.has_mass = true; expected.has_mass_setflag = true; expected.has_sametag = true; ASSERT_ATOM_STATE_EQ(lmp->atom, expected); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_NE(lmp->atom->rmass, nullptr); BEGIN_HIDE_OUTPUT(); command("pair_coeff * *"); command("write_data test_atom_styles.data nocoeff"); command("clear"); command("atom_style atomic"); command("pair_style zero 4.0"); command("units real"); command("atom_modify map array"); command("fix props all property/atom i_one d_two mol d_three q rmass " "i2_four 2 d2_five 3 ghost yes"); command("read_data test_atom_styles.data fix props NULL Properties"); command("pair_coeff * *"); END_HIDE_OUTPUT(); 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, Atom::ATOMIC); ASSERT_EQ(lmp->atom->ntypes, 2); ASSERT_EQ(lmp->atom->q_flag, 1); ASSERT_EQ(lmp->atom->molecule_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, Atom::MAP_ARRAY); 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; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON); EXPECT_NEAR(q[GETIDX(2)], 0.5, EPSILON); EXPECT_NEAR(q[GETIDX(3)], -1.0, EPSILON); EXPECT_NEAR(q[GETIDX(4)], 1.0, EPSILON); EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON); EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON); ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); auto rmass = lmp->atom->rmass; auto one = lmp->atom->ivector[0]; auto two = lmp->atom->dvector[0]; auto three = lmp->atom->dvector[1]; EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON); EXPECT_NEAR(rmass[GETIDX(2)], 4.0, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); EXPECT_EQ(one[GETIDX(1)], -5); EXPECT_EQ(one[GETIDX(2)], -5); EXPECT_EQ(one[GETIDX(3)], 5); EXPECT_EQ(one[GETIDX(4)], 5); EXPECT_NEAR(two[GETIDX(1)], 2.0, EPSILON); EXPECT_NEAR(two[GETIDX(2)], 2.0, EPSILON); EXPECT_NEAR(two[GETIDX(3)], 1.0, EPSILON); EXPECT_NEAR(two[GETIDX(4)], 1.0, EPSILON); EXPECT_NEAR(three[GETIDX(1)], -2.5, EPSILON); EXPECT_NEAR(three[GETIDX(2)], -1.0, EPSILON); EXPECT_NEAR(three[GETIDX(3)], 0.5, EPSILON); EXPECT_NEAR(three[GETIDX(4)], 2.0, EPSILON); BEGIN_HIDE_OUTPUT(); command("pair_coeff * *"); command("group two id 2:4:2"); command("delete_atoms group two compress no"); command("write_restart test_atom_styles.restart"); command("clear"); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); command("read_restart test_atom_styles.restart"); command("fix props all property/atom i_one d_two mol d_three q rmass " "i2_four 2 d2_five 3 ghost yes"); END_HIDE_OUTPUT(); expected.natoms = 2; expected.nlocal = 2; expected.nghost = 0; expected.map_tag_max = 3; expected.nmax = 16384; expected.ntypes = 2; expected.has_mass = true; expected.has_mass_setflag = true; expected.has_sametag = true; expected.has_extra = true; expected.has_ivname = true; expected.has_dvname = true; expected.has_ianame = true; expected.has_daname = true; expected.nextra_store = 12; ASSERT_ATOM_STATE_EQ(lmp->atom, expected); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->tag_consecutive(), 0); q = lmp->atom->q; EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON); EXPECT_NEAR(q[GETIDX(3)], -1.0, EPSILON); rmass = lmp->atom->rmass; one = lmp->atom->ivector[0]; two = lmp->atom->dvector[0]; three = lmp->atom->dvector[1]; EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON); EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON); ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); EXPECT_EQ(one[GETIDX(1)], -5); EXPECT_EQ(one[GETIDX(3)], 5); EXPECT_NEAR(two[GETIDX(1)], 2.0, EPSILON); EXPECT_NEAR(two[GETIDX(3)], 1.0, EPSILON); EXPECT_NEAR(three[GETIDX(1)], -2.5, EPSILON); EXPECT_NEAR(three[GETIDX(3)], 0.5, EPSILON); BEGIN_HIDE_OUTPUT(); command("reset_atom_ids"); command("change_box all triclinic"); END_HIDE_OUTPUT(); ASSERT_EQ(lmp->atom->map_tag_max, 2); q = lmp->atom->q; EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON); EXPECT_NEAR(q[GETIDX(2)], -1.0, EPSILON); rmass = lmp->atom->rmass; one = lmp->atom->ivector[0]; two = lmp->atom->dvector[0]; three = lmp->atom->dvector[1]; EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON); EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON); ASSERT_EQ(lmp->atom->mass_setflag[1], 1); ASSERT_EQ(lmp->atom->mass_setflag[2], 1); EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON); EXPECT_NEAR(rmass[GETIDX(2)], 2.4, EPSILON); EXPECT_EQ(one[GETIDX(1)], -5); EXPECT_EQ(one[GETIDX(2)], 5); EXPECT_NEAR(two[GETIDX(1)], 2.0, EPSILON); EXPECT_NEAR(two[GETIDX(2)], 1.0, EPSILON); EXPECT_NEAR(three[GETIDX(1)], -2.5, EPSILON); EXPECT_NEAR(three[GETIDX(2)], 0.5, EPSILON); } TEST_F(AtomStyleTest, oxdna) { if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP(); if (!LAMMPS::is_installed_pkg("CG-DNA")) GTEST_SKIP(); BEGIN_HIDE_OUTPUT(); command("atom_style hybrid bond ellipsoid oxdna"); END_HIDE_OUTPUT(); AtomState expected; expected.atom_style = "hybrid"; expected.molecular = Atom::MOLECULAR; expected.tag_enable = 1; expected.molecule_flag = 1; expected.ellipsoid_flag = 1; expected.rmass_flag = 1; expected.torque_flag = 1; expected.angmom_flag = 1; expected.has_type = true; expected.has_mask = true; expected.has_image = true; expected.has_x = true; expected.has_v = true; expected.has_f = true; expected.has_bonds = true; expected.has_nspecial = true; expected.has_special = true; expected.map_style = 3; ASSERT_ATOM_STATE_EQ(lmp->atom, expected); auto hybrid = (AtomVecHybrid *)lmp->atom->avec; ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_EQ(hybrid->nstyles, 3); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("bond")); ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("ellipsoid")); ASSERT_THAT(std::string(hybrid->keywords[2]), Eq("oxdna")); ASSERT_NE(hybrid->styles[0], nullptr); ASSERT_NE(hybrid->styles[1], nullptr); ASSERT_NE(hybrid->styles[2], nullptr); BEGIN_HIDE_OUTPUT(); command("units lj"); command("dimension 3"); command("newton on"); command("boundary p p p"); command("atom_modify sort 0 1.0"); command("neighbor 2.0 bin"); command("neigh_modify every 1 delay 0 check yes"); command("region mybox block -20 20 -20 20 -20 20"); command("create_box 4 mybox bond/types 1 extra/bond/per/atom 2 extra/special/per/atom 4"); command("create_atoms 1 single -0.33741452300167507 -0.43708835412476305 0.6450685042019271"); command("create_atoms 2 single -0.32142606102826937 -0.7137743037592722 1.1817366147004618"); command("create_atoms 3 single -0.130363628207774 -0.9147144801536078 1.62581312195109"); command("create_atoms 4 single 0.16795127962282844 -0.9808507459807022 2.0894908590909003"); command("create_atoms 1 single 0.46370423490634166 -0.7803347954883079 2.4251986815515827"); command("create_atoms 4 single -0.4462950185476711 0.09062163051035639 2.4668941268777607"); command("create_atoms 1 single -0.03377054097560965 0.20979847489755046 2.078208732038921"); command("create_atoms 2 single 0.3297325391466579 0.17657587120899895 1.7206328374934152"); command("create_atoms 3 single 0.6063699309305985 0.04682595158675571 1.2335049647817748"); command("create_atoms 4 single 0.8003979559814726 -0.364393011459011 0.9884025318908612"); command("set type 1 mass 3.1575"); command("set type 2 mass 3.1575"); command("set type 3 mass 3.1575"); command("set type 4 mass 3.1575"); command("mass 1 3.1575"); command("mass 2 3.1575"); command("mass 3 3.1575"); command("mass 4 3.1575"); command("set atom 1 shape 1.173984503142341 1.173984503142341 1.173984503142341"); command("set atom 2 shape 1.173984503142341 1.173984503142341 1.173984503142341"); command("set atom 3 shape 1.173984503142341 1.173984503142341 1.173984503142341"); command("set atom 4 shape 1.173984503142341 1.173984503142341 1.173984503142341"); command("set atom 5 shape 1.173984503142341 1.173984503142341 1.173984503142341"); command("set atom 6 shape 1.173984503142341 1.173984503142341 1.173984503142341"); command("set atom 7 shape 1.173984503142341 1.173984503142341 1.173984503142341"); command("set atom 8 shape 1.173984503142341 1.173984503142341 1.173984503142341"); command("set atom 9 shape 1.173984503142341 1.173984503142341 1.173984503142341"); command("set atom 10 shape 1.173984503142341 1.173984503142341 1.173984503142341"); command("set atom 1 quat 0.120438343611269 -0.970540441176996 0.208676441957758 " "16.990727782866998"); command("set atom 2 quat 0.122039415796829 -0.068232256412985 0.990177125658213 " "40.001729435287870"); command( "set atom 3 quat 0.052760168698289 0.030943512185297 0.998127679033382 69.627682451632380"); command("set atom 4 quat -0.037622918613871 0.030623545471522 0.998822664169035 " "97.038820280300570"); command( "set atom 5 quat 0.055056042946138 0.077631917807377 0.995460756369964 137.7813218321917"); command("set atom 6 quat 0.931128471673637 -0.355724722922553 -0.080372201291206 " "166.2836226291888"); command( "set atom 7 quat 0.753526078198930 -0.648440397941919 0.108275111595674 200.6802564250672"); command( "set atom 8 quat 0.553942138074214 -0.829580511279186 0.070315595507185 192.0355407659524"); command("set atom 9 quat -0.373540155765431 0.913070802138105 -0.163613759548524 " "171.0789308260751"); command("set atom 10 quat 0.027515673832457 0.998248649922676 -0.052369080773879 " "161.2621224558284"); command("bond_style oxdna2/fene"); command("bond_coeff * 2.0 0.25 0.7564"); command("special_bonds lj 0 1 1"); command("create_bonds single/bond 1 1 2"); command("create_bonds single/bond 1 2 3"); command("create_bonds single/bond 1 3 4"); command("create_bonds single/bond 1 4 5"); command("create_bonds single/bond 1 6 7"); command("create_bonds single/bond 1 7 8"); command("create_bonds single/bond 1 8 9"); command("create_bonds single/bond 1 9 10"); command("pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk " "oxdna2/coaxstk oxdna2/dh"); command("pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32"); command("pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 " "0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65"); command( "pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 " "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"); command( "pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 " "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"); command( "pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 " "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"); command("pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 " "1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68"); command("pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 " "0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793"); command("pair_coeff * * oxdna2/dh 0.1 0.2 0.815"); END_HIDE_OUTPUT(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 10); ASSERT_EQ(lmp->atom->nbonds, 8); ASSERT_EQ(lmp->atom->nbondtypes, 1); ASSERT_EQ(lmp->atom->nellipsoids, 10); ASSERT_EQ(lmp->atom->nlocal, 10); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); ASSERT_EQ(lmp->atom->ntypes, 4); ASSERT_EQ(lmp->atom->nextra_grow, 0); ASSERT_EQ(lmp->atom->nextra_restart, 0); ASSERT_EQ(lmp->atom->nextra_border, 0); ASSERT_EQ(lmp->atom->nextra_grow_max, 0); ASSERT_EQ(lmp->atom->nextra_restart_max, 0); ASSERT_EQ(lmp->atom->nextra_border_max, 0); ASSERT_EQ(lmp->atom->nextra_store, 0); ASSERT_EQ(lmp->atom->extra_grow, nullptr); ASSERT_EQ(lmp->atom->extra_restart, nullptr); ASSERT_EQ(lmp->atom->extra_border, nullptr); ASSERT_EQ(lmp->atom->extra, nullptr); ASSERT_NE(lmp->atom->mass, nullptr); ASSERT_NE(lmp->atom->rmass, nullptr); ASSERT_EQ(lmp->atom->ellipsoid_flag, 1); ASSERT_NE(lmp->atom->ellipsoid, nullptr); ASSERT_NE(lmp->atom->mass_setflag, nullptr); ASSERT_NE(lmp->atom->id5p, nullptr); BEGIN_HIDE_OUTPUT(); command("write_data test_atom_styles.data nocoeff"); command("clear"); command("units lj"); command("dimension 3"); command("newton on"); command("boundary p p p"); command("atom_style hybrid bond ellipsoid oxdna"); command("atom_modify sort 0 1.0"); command("neighbor 2.0 bin"); command("neigh_modify every 1 delay 0 check yes"); command("read_data test_atom_styles.data"); command("set type 1 mass 3.1575"); command("set type 2 mass 3.1575"); command("set type 3 mass 3.1575"); command("set type 4 mass 3.1575"); command("mass 1 3.1575"); command("mass 2 3.1575"); command("mass 3 3.1575"); command("mass 4 3.1575"); command("bond_style oxdna2/fene"); command("bond_coeff * 2.0 0.25 0.7564"); command("special_bonds lj 0 1 1"); command("pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk " "oxdna2/coaxstk oxdna2/dh"); command("pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32"); command("pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 " "0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65"); command( "pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 " "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"); command( "pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 " "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"); command( "pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 " "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"); command("pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 " "1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68"); command("pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 " "0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793"); command("pair_coeff * * oxdna2/dh 0.1 0.2 0.815"); 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, 3); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("bond")); ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("ellipsoid")); ASSERT_THAT(std::string(hybrid->keywords[2]), Eq("oxdna")); ASSERT_NE(hybrid->styles[0], nullptr); ASSERT_NE(hybrid->styles[1], nullptr); ASSERT_NE(hybrid->styles[2], nullptr); ASSERT_EQ(lmp->atom->natoms, 10); ASSERT_EQ(lmp->atom->nbonds, 8); ASSERT_EQ(lmp->atom->nbondtypes, 1); ASSERT_EQ(lmp->atom->nellipsoids, 10); ASSERT_EQ(lmp->atom->nlocal, 10); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); ASSERT_EQ(lmp->atom->tag_enable, 1); ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); ASSERT_EQ(lmp->atom->ntypes, 4); ASSERT_EQ(lmp->atom->nextra_grow, 0); ASSERT_EQ(lmp->atom->nextra_restart, 0); ASSERT_EQ(lmp->atom->nextra_border, 0); ASSERT_EQ(lmp->atom->nextra_grow_max, 0); ASSERT_EQ(lmp->atom->nextra_restart_max, 0); ASSERT_EQ(lmp->atom->nextra_border_max, 0); ASSERT_EQ(lmp->atom->nextra_store, 0); ASSERT_EQ(lmp->atom->extra_grow, nullptr); ASSERT_EQ(lmp->atom->extra_restart, nullptr); ASSERT_EQ(lmp->atom->extra_border, nullptr); ASSERT_EQ(lmp->atom->extra, nullptr); ASSERT_NE(lmp->atom->mass, nullptr); ASSERT_NE(lmp->atom->rmass, nullptr); ASSERT_EQ(lmp->atom->ellipsoid_flag, 1); ASSERT_NE(lmp->atom->ellipsoid, nullptr); ASSERT_NE(lmp->atom->mass_setflag, nullptr); ASSERT_NE(lmp->atom->id5p, nullptr); 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 *)hybrid->styles[1]; auto bonus = avec->bonus; EXPECT_NEAR(x[GETIDX(1)][0], -0.33741452300167507, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], -0.43708835412476305, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.6450685042019271, EPSILON); EXPECT_NEAR(x[GETIDX(2)][0], -0.32142606102826937, EPSILON); EXPECT_NEAR(x[GETIDX(2)][1], -0.7137743037592722, EPSILON); EXPECT_NEAR(x[GETIDX(2)][2], 1.1817366147004618, EPSILON); EXPECT_NEAR(x[GETIDX(3)][0], -0.130363628207774, EPSILON); EXPECT_NEAR(x[GETIDX(3)][1], -0.9147144801536078, EPSILON); EXPECT_NEAR(x[GETIDX(3)][2], 1.62581312195109, EPSILON); EXPECT_NEAR(x[GETIDX(4)][0], 0.16795127962282844, EPSILON); EXPECT_NEAR(x[GETIDX(4)][1], -0.9808507459807022, EPSILON); EXPECT_NEAR(x[GETIDX(4)][2], 2.0894908590909003, EPSILON); EXPECT_NEAR(x[GETIDX(5)][0], 0.46370423490634166, EPSILON); EXPECT_NEAR(x[GETIDX(5)][1], -0.7803347954883079, EPSILON); EXPECT_NEAR(x[GETIDX(5)][2], 2.4251986815515827, EPSILON); EXPECT_NEAR(x[GETIDX(6)][0], -0.4462950185476711, EPSILON); EXPECT_NEAR(x[GETIDX(6)][1], 0.09062163051035639, EPSILON); EXPECT_NEAR(x[GETIDX(6)][2], 2.4668941268777607, EPSILON); EXPECT_NEAR(x[GETIDX(7)][0], -0.03377054097560965, EPSILON); EXPECT_NEAR(x[GETIDX(7)][1], 0.20979847489755046, EPSILON); EXPECT_NEAR(x[GETIDX(7)][2], 2.078208732038921, EPSILON); EXPECT_NEAR(x[GETIDX(8)][0], 0.3297325391466579, EPSILON); EXPECT_NEAR(x[GETIDX(8)][1], 0.17657587120899895, EPSILON); EXPECT_NEAR(x[GETIDX(8)][2], 1.7206328374934152, EPSILON); EXPECT_NEAR(x[GETIDX(9)][0], 0.6063699309305985, EPSILON); EXPECT_NEAR(x[GETIDX(9)][1], 0.04682595158675571, EPSILON); EXPECT_NEAR(x[GETIDX(9)][2], 1.2335049647817748, EPSILON); EXPECT_NEAR(x[GETIDX(10)][0], 0.8003979559814726, EPSILON); EXPECT_NEAR(x[GETIDX(10)][1], -0.364393011459011, EPSILON); EXPECT_NEAR(x[GETIDX(10)][2], 0.9884025318908612, EPSILON); EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(7)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(7)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(7)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(8)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(8)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(8)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(9)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(9)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(9)][2], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(10)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(10)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(10)][2], 0.0, EPSILON); ASSERT_EQ(type[GETIDX(1)], 1); ASSERT_EQ(type[GETIDX(2)], 2); ASSERT_EQ(type[GETIDX(3)], 3); ASSERT_EQ(type[GETIDX(4)], 4); ASSERT_EQ(type[GETIDX(5)], 1); ASSERT_EQ(type[GETIDX(6)], 4); ASSERT_EQ(type[GETIDX(7)], 1); ASSERT_EQ(type[GETIDX(8)], 2); ASSERT_EQ(type[GETIDX(9)], 3); ASSERT_EQ(type[GETIDX(10)], 4); 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)], 4); ASSERT_EQ(ellipsoid[GETIDX(6)], 5); ASSERT_EQ(ellipsoid[GETIDX(7)], 6); ASSERT_EQ(ellipsoid[GETIDX(8)], 7); ASSERT_EQ(ellipsoid[GETIDX(9)], 8); ASSERT_EQ(ellipsoid[GETIDX(10)], 9); EXPECT_NEAR(rmass[GETIDX(1)], 3.1575, EPSILON); EXPECT_NEAR(rmass[GETIDX(2)], 3.1575, EPSILON); EXPECT_NEAR(rmass[GETIDX(3)], 3.1575, EPSILON); EXPECT_NEAR(rmass[GETIDX(4)], 3.1575, EPSILON); EXPECT_NEAR(rmass[GETIDX(5)], 3.1575, EPSILON); EXPECT_NEAR(rmass[GETIDX(6)], 3.1575, EPSILON); EXPECT_NEAR(rmass[GETIDX(7)], 3.1575, EPSILON); EXPECT_NEAR(rmass[GETIDX(8)], 3.1575, EPSILON); EXPECT_NEAR(rmass[GETIDX(9)], 3.1575, EPSILON); EXPECT_NEAR(rmass[GETIDX(10)], 3.1575, EPSILON); EXPECT_NEAR(bonus[0].shape[0], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[0].shape[1], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[0].shape[2], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[1].shape[0], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[1].shape[1], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[1].shape[2], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[2].shape[0], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[2].shape[1], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[2].shape[2], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[3].shape[0], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[3].shape[1], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[3].shape[2], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[4].shape[0], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[4].shape[1], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[4].shape[2], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[5].shape[0], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[5].shape[1], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[5].shape[2], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[6].shape[0], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[6].shape[1], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[6].shape[2], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[7].shape[0], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[7].shape[1], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[7].shape[2], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[8].shape[0], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[8].shape[1], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[8].shape[2], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[9].shape[0], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[9].shape[1], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[9].shape[2], 0.5869922515711705, EPSILON); EXPECT_NEAR(bonus[0].quat[0], 0.9890278201757743, EPSILON); EXPECT_NEAR(bonus[0].quat[1], 0.01779228232037064, EPSILON); EXPECT_NEAR(bonus[0].quat[2], -0.14337734159225404, EPSILON); EXPECT_NEAR(bonus[0].quat[3], 0.030827642240801516, EPSILON); EXPECT_NEAR(bonus[1].quat[0], 0.939687458852748, EPSILON); EXPECT_NEAR(bonus[1].quat[1], 0.04174166924055095, EPSILON); EXPECT_NEAR(bonus[1].quat[2], -0.023337773785056866, EPSILON); EXPECT_NEAR(bonus[1].quat[3], 0.338674565089608, EPSILON); EXPECT_NEAR(bonus[2].quat[0], 0.8210113150655425, EPSILON); EXPECT_NEAR(bonus[2].quat[1], 0.03012140921736572, EPSILON); EXPECT_NEAR(bonus[2].quat[2], 0.017666019956944813, EPSILON); EXPECT_NEAR(bonus[2].quat[3], 0.5698429897612057, EPSILON); EXPECT_NEAR(bonus[3].quat[0], 0.6623662858285051, EPSILON); EXPECT_NEAR(bonus[3].quat[1], -0.028186343967346823, EPSILON); EXPECT_NEAR(bonus[3].quat[2], 0.022942552517501488, EPSILON); EXPECT_NEAR(bonus[3].quat[3], 0.7482981175276918, EPSILON); EXPECT_NEAR(bonus[4].quat[0], 0.3601488726765216, EPSILON); EXPECT_NEAR(bonus[4].quat[1], 0.0513614985821682, EPSILON); EXPECT_NEAR(bonus[4].quat[2], 0.0724224158335286, EPSILON); EXPECT_NEAR(bonus[4].quat[3], 0.9286602067807472, EPSILON); EXPECT_NEAR(bonus[5].quat[0], 0.11941234710084649, EPSILON); EXPECT_NEAR(bonus[5].quat[1], 0.9244660117493703, EPSILON); EXPECT_NEAR(bonus[5].quat[2], -0.35317942248051865, EPSILON); EXPECT_NEAR(bonus[5].quat[3], -0.07979711784524246, EPSILON); EXPECT_NEAR(bonus[6].quat[0], -0.17949125421205164, EPSILON); EXPECT_NEAR(bonus[6].quat[1], 0.7412884899431119, EPSILON); EXPECT_NEAR(bonus[6].quat[2], -0.6379094464220707, EPSILON); EXPECT_NEAR(bonus[6].quat[3], 0.1065166771202199, EPSILON); EXPECT_NEAR(bonus[7].quat[0], -0.10483691088405202, EPSILON); EXPECT_NEAR(bonus[7].quat[1], 0.5508895999584645, EPSILON); EXPECT_NEAR(bonus[7].quat[2], -0.8250090480220789, EPSILON); EXPECT_NEAR(bonus[7].quat[3], 0.06992811634525403, EPSILON); EXPECT_NEAR(bonus[8].quat[0], 0.07777239911646, EPSILON); EXPECT_NEAR(bonus[8].quat[1], -0.3724087549185288, EPSILON); EXPECT_NEAR(bonus[8].quat[2], 0.9103052384821374, EPSILON); EXPECT_NEAR(bonus[8].quat[3], -0.1631181963720798, EPSILON); EXPECT_NEAR(bonus[9].quat[0], 0.16279109707978262, EPSILON); EXPECT_NEAR(bonus[9].quat[1], 0.027148630125149613, EPSILON); EXPECT_NEAR(bonus[9].quat[2], 0.9849325709665359, EPSILON); EXPECT_NEAR(bonus[9].quat[3], -0.0516705065113425, EPSILON); auto num_bond = lmp->atom->num_bond; auto bond_type = lmp->atom->bond_type; auto bond_atom = lmp->atom->bond_atom; auto id5p = lmp->atom->id5p; ASSERT_EQ(num_bond[GETIDX(1)], 1); ASSERT_EQ(num_bond[GETIDX(2)], 1); ASSERT_EQ(num_bond[GETIDX(3)], 1); ASSERT_EQ(num_bond[GETIDX(4)], 1); ASSERT_EQ(num_bond[GETIDX(5)], 0); ASSERT_EQ(num_bond[GETIDX(6)], 1); ASSERT_EQ(num_bond[GETIDX(7)], 1); ASSERT_EQ(num_bond[GETIDX(8)], 1); ASSERT_EQ(num_bond[GETIDX(9)], 1); ASSERT_EQ(num_bond[GETIDX(10)], 0); ASSERT_EQ(bond_type[GETIDX(1)][0], 1); ASSERT_EQ(bond_type[GETIDX(2)][0], 1); ASSERT_EQ(bond_type[GETIDX(3)][0], 1); ASSERT_EQ(bond_type[GETIDX(4)][0], 1); ASSERT_EQ(bond_type[GETIDX(6)][0], 1); ASSERT_EQ(bond_type[GETIDX(7)][0], 1); ASSERT_EQ(bond_type[GETIDX(8)][0], 1); ASSERT_EQ(bond_type[GETIDX(9)][0], 1); ASSERT_EQ(bond_atom[GETIDX(1)][0], 2); ASSERT_EQ(bond_atom[GETIDX(2)][0], 3); ASSERT_EQ(bond_atom[GETIDX(3)][0], 4); ASSERT_EQ(bond_atom[GETIDX(4)][0], 5); ASSERT_EQ(bond_atom[GETIDX(6)][0], 7); ASSERT_EQ(bond_atom[GETIDX(7)][0], 8); ASSERT_EQ(bond_atom[GETIDX(8)][0], 9); ASSERT_EQ(bond_atom[GETIDX(9)][0], 10); ASSERT_EQ(id5p[GETIDX(1)], 2); ASSERT_EQ(id5p[GETIDX(2)], 3); ASSERT_EQ(id5p[GETIDX(3)], 4); ASSERT_EQ(id5p[GETIDX(4)], 5); ASSERT_EQ(id5p[GETIDX(5)], -1); ASSERT_EQ(id5p[GETIDX(6)], 7); ASSERT_EQ(id5p[GETIDX(7)], 8); ASSERT_EQ(id5p[GETIDX(8)], 9); ASSERT_EQ(id5p[GETIDX(9)], 10); ASSERT_EQ(id5p[GETIDX(10)], -1); END_HIDE_OUTPUT(); } } // 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; }