From 169206790abb8bec43dfbbd293cabd2761aedffb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 7 Jul 2020 10:29:43 -0400 Subject: [PATCH 1/5] small tweak --- unittest/force-styles/tests/kspace-pppm_tip4p.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p.yaml index ec70dd7d6b..83926fe39d 100644 --- a/unittest/force-styles/tests/kspace-pppm_tip4p.yaml +++ b/unittest/force-styles/tests/kspace-pppm_tip4p.yaml @@ -1,7 +1,7 @@ --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 16:24:28 202 -epsilon: 1e-13 +epsilon: 2e-13 prerequisites: ! | atom full pair tip4p/long From bdac1ae3e71886d85978bc68e608d994d34c09c2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 7 Jul 2020 11:14:52 -0400 Subject: [PATCH 2/5] add missing return statements --- src/atom_vec_hybrid.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index 2548287f07..7e31e48e5a 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -476,6 +476,7 @@ int AtomVecHybrid::size_data_bonus_query(int flag) // if (flag == BODY && strcmp(keywords[k],"body") == 0) // return styles[k]->size_data_bonus; } + return 0; } /* ---------------------------------------------------------------------- @@ -493,6 +494,7 @@ int AtomVecHybrid::pack_data_bonus(double **buf, int flag) if (flag == TRIANGLE && strcmp(keywords[k],"tri") == 0) return styles[k]->pack_data_bonus(buf,flag); } + return 0; } /* ---------------------------------------------------------------------- From 94d98b6aeacc5c67117f3dd1a847e0dbab2832fc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 7 Jul 2020 11:35:47 -0400 Subject: [PATCH 3/5] no typecasts needed when outputting ubuf integers with fmtlib auto format --- src/atom_vec.cpp | 4 ++-- src/atom_vec_ellipsoid.cpp | 5 ++--- src/atom_vec_line.cpp | 5 ++--- src/atom_vec_tri.cpp | 6 ++---- 4 files changed, 8 insertions(+), 12 deletions(-) diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index 1d2c99dd17..b0e5a11387 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -1876,7 +1876,7 @@ void AtomVec::write_data(FILE *fp, int n, double **buf) int i,j,m,nn,datatype,cols; for (i = 0; i < n; i++) { - fmt::print(fp,"{}",(tagint) ubuf(buf[i][0]).i); + fmt::print(fp,"{}",ubuf(buf[i][0]).i); j = 1; for (nn = 1; nn < ndata_atom; nn++) { @@ -2024,7 +2024,7 @@ void AtomVec::write_vel(FILE *fp, int n, double **buf) int i,j,m,nn,datatype,cols; for (i = 0; i < n; i++) { - fmt::print(fp,"{}",(tagint) ubuf(buf[i][0]).i); + fmt::print(fp,"{}",ubuf(buf[i][0]).i); j = 1; for (nn = 1; nn < ndata_vel; nn++) { diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index 4190f9ff6e..0d8c41da39 100644 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -521,9 +521,8 @@ int AtomVecEllipsoid::pack_data_bonus(double **buf, int /*flag*/) void AtomVecEllipsoid::write_data_bonus(FILE *fp, int n, double **buf, int /*flag*/) { for (int i = 0; i < n; i++) { - fmt::print(fp,"{} {} {} {} {} {} {} {}", - (tagint) ubuf(buf[i][0]).i,buf[i][1],buf[i][2],buf[i][3], - buf[i][4],buf[i][5],buf[i][6],buf[i][7]); + fmt::print(fp,"{} {} {} {} {} {} {} {}\n", ubuf(buf[i][0]).i,buf[i][1], + buf[i][2],buf[i][3],buf[i][4],buf[i][5],buf[i][6],buf[i][7]); } } diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp index 6a368fe2da..8466efcc18 100644 --- a/src/atom_vec_line.cpp +++ b/src/atom_vec_line.cpp @@ -502,9 +502,8 @@ int AtomVecLine::pack_data_bonus(double **buf, int /*flag*/) void AtomVecLine::write_data_bonus(FILE *fp, int n, double **buf, int /*flag*/) { for (int i = 0; i < n; i++) { - fmt::print(fp,"{} {} {} {} {}", - (tagint) ubuf(buf[i][0]).i, - buf[i][1],buf[i][2],buf[i][3],buf[i][4]); + fmt::print(fp,"{} {} {} {} {}\n",ubuf(buf[i][0]).i, + buf[i][1],buf[i][2],buf[i][3],buf[i][4]); } } diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp index 16183995fe..2b518751fe 100644 --- a/src/atom_vec_tri.cpp +++ b/src/atom_vec_tri.cpp @@ -738,10 +738,8 @@ int AtomVecTri::pack_data_bonus(double **buf, int /*flag*/) void AtomVecTri::write_data_bonus(FILE *fp, int n, double **buf, int /*flag*/) { for (int i = 0; i < n; i++) { - fmt::print(fp,"{} {} {} {} {} {} {} {} {} {} {}", - (tagint) ubuf(buf[i][0]).i, - buf[i][1],buf[i][2],buf[i][3], - buf[i][4],buf[i][5],buf[i][6], + fmt::print(fp,"{} {} {} {} {} {} {} {} {} {} {}\n",ubuf(buf[i][0]).i, + buf[i][1],buf[i][2],buf[i][3],buf[i][4],buf[i][5],buf[i][6], buf[i][7],buf[i][8],buf[i][9]); } } From f16c6f40a7518c02496350fdba11d2c9b707be62 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 7 Jul 2020 12:24:04 -0400 Subject: [PATCH 4/5] shape is converted from diameter to radius, so we have to scale back on writing --- src/atom_vec_ellipsoid.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index 0d8c41da39..4f6760e76f 100644 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -521,8 +521,8 @@ int AtomVecEllipsoid::pack_data_bonus(double **buf, int /*flag*/) void AtomVecEllipsoid::write_data_bonus(FILE *fp, int n, double **buf, int /*flag*/) { for (int i = 0; i < n; i++) { - fmt::print(fp,"{} {} {} {} {} {} {} {}\n", ubuf(buf[i][0]).i,buf[i][1], - buf[i][2],buf[i][3],buf[i][4],buf[i][5],buf[i][6],buf[i][7]); + fmt::print(fp,"{} {} {} {} {} {} {} {}\n", ubuf(buf[i][0]).i,2*buf[i][1], + 2*buf[i][2],2*buf[i][3],buf[i][4],buf[i][5],buf[i][6],buf[i][7]); } } From 7e140399db1617010ea9a6b590389bfaab561c66 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 7 Jul 2020 12:36:17 -0400 Subject: [PATCH 5/5] add (initial) testing for ellipsoid atom style --- unittest/formats/test_atom_styles.cpp | 366 +++++++++++++++++++++++++- 1 file changed, 355 insertions(+), 11 deletions(-) diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index a405a240aa..15a6ed4adc 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -12,6 +12,7 @@ ------------------------------------------------------------------------- */ #include "atom.h" +#include "atom_vec_ellipsoid.h" #include "input.h" #include "lammps.h" #include "utils.h" @@ -336,9 +337,9 @@ TEST_F(AtomStyleTest, atomic) ASSERT_EQ(lmp->atom->molecular, 0); ASSERT_EQ(lmp->atom->ntypes, 2); - double **x = lmp->atom->x; - double **v = lmp->atom->v; - tagint *tag = lmp->atom->tag; + auto x = lmp->atom->x; + auto v = lmp->atom->v; + auto tag = lmp->atom->tag; ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1); @@ -720,9 +721,9 @@ TEST_F(AtomStyleTest, charge) ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 4); - double **x = lmp->atom->x; - double **v = lmp->atom->v; - double *q = lmp->atom->q; + auto x = lmp->atom->x; + auto v = lmp->atom->v; + auto q = lmp->atom->q; ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1); @@ -1075,10 +1076,10 @@ TEST_F(AtomStyleTest, sphere) ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 4); - double **x = lmp->atom->x; - double **v = lmp->atom->v; - double *rmass = lmp->atom->rmass; - double **omega = lmp->atom->omega; + auto x = lmp->atom->x; + auto v = lmp->atom->v; + auto rmass = lmp->atom->rmass; + auto omega = lmp->atom->omega; ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1); @@ -1163,6 +1164,349 @@ TEST_F(AtomStyleTest, sphere) ASSERT_DOUBLE_EQ(omega[GETIDX(4)][2], 0.0); } +TEST_F(AtomStyleTest, ellipsoid) +{ + if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP(); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("atom_style ellipsoid"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid")); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_EQ(lmp->atom->natoms, 0); + ASSERT_EQ(lmp->atom->nlocal, 0); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_EQ(lmp->atom->nmax, 1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->nellipsoids, 0); + ASSERT_EQ(lmp->atom->nlines, 0); + ASSERT_EQ(lmp->atom->ntris, 0); + ASSERT_EQ(lmp->atom->nbodies, 0); + ASSERT_EQ(lmp->atom->nbonds, 0); + ASSERT_EQ(lmp->atom->nangles, 0); + ASSERT_EQ(lmp->atom->ndihedrals, 0); + ASSERT_EQ(lmp->atom->nimpropers, 0); + ASSERT_EQ(lmp->atom->ntypes, 0); + ASSERT_EQ(lmp->atom->nbondtypes, 0); + ASSERT_EQ(lmp->atom->nangletypes, 0); + ASSERT_EQ(lmp->atom->ndihedraltypes, 0); + ASSERT_EQ(lmp->atom->nimpropertypes, 0); + ASSERT_EQ(lmp->atom->bond_per_atom, 0); + ASSERT_EQ(lmp->atom->angle_per_atom, 0); + ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); + ASSERT_EQ(lmp->atom->improper_per_atom, 0); + ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); + ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); + ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); + ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); + + ASSERT_EQ(lmp->atom->sphere_flag, 0); + ASSERT_EQ(lmp->atom->ellipsoid_flag, 1); + ASSERT_EQ(lmp->atom->line_flag, 0); + ASSERT_EQ(lmp->atom->tri_flag, 0); + ASSERT_EQ(lmp->atom->body_flag, 0); + ASSERT_EQ(lmp->atom->peri_flag, 0); + ASSERT_EQ(lmp->atom->electron_flag, 0); + ASSERT_EQ(lmp->atom->wavepacket_flag, 0); + ASSERT_EQ(lmp->atom->sph_flag, 0); + ASSERT_EQ(lmp->atom->molecule_flag, 0); + ASSERT_EQ(lmp->atom->molindex_flag, 0); + ASSERT_EQ(lmp->atom->molatom_flag, 0); + ASSERT_EQ(lmp->atom->q_flag, 0); + ASSERT_EQ(lmp->atom->mu_flag, 0); + ASSERT_EQ(lmp->atom->rmass_flag, 1); + ASSERT_EQ(lmp->atom->radius_flag, 0); + ASSERT_EQ(lmp->atom->omega_flag, 0); + ASSERT_EQ(lmp->atom->torque_flag, 1); + ASSERT_EQ(lmp->atom->angmom_flag, 1); + ASSERT_EQ(lmp->atom->vfrac_flag, 0); + ASSERT_EQ(lmp->atom->spin_flag, 0); + ASSERT_EQ(lmp->atom->eradius_flag, 0); + ASSERT_EQ(lmp->atom->ervel_flag, 0); + ASSERT_EQ(lmp->atom->erforce_flag, 0); + ASSERT_EQ(lmp->atom->cs_flag, 0); + ASSERT_EQ(lmp->atom->csforce_flag, 0); + ASSERT_EQ(lmp->atom->vforce_flag, 0); + ASSERT_EQ(lmp->atom->ervelforce_flag, 0); + ASSERT_EQ(lmp->atom->etag_flag, 0); + ASSERT_EQ(lmp->atom->rho_flag, 0); + ASSERT_EQ(lmp->atom->esph_flag, 0); + ASSERT_EQ(lmp->atom->cv_flag, 0); + ASSERT_EQ(lmp->atom->vest_flag, 0); + ASSERT_EQ(lmp->atom->dpd_flag, 0); + ASSERT_EQ(lmp->atom->edpd_flag, 0); + ASSERT_EQ(lmp->atom->tdpd_flag, 0); + ASSERT_EQ(lmp->atom->mesont_flag, 0); + ASSERT_EQ(lmp->atom->sp_flag, 0); + ASSERT_EQ(lmp->atom->x0_flag, 0); + ASSERT_EQ(lmp->atom->smd_flag, 0); + ASSERT_EQ(lmp->atom->damage_flag, 0); + ASSERT_EQ(lmp->atom->contact_radius_flag, 0); + ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); + ASSERT_EQ(lmp->atom->smd_stress_flag, 0); + ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); + ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); + ASSERT_EQ(lmp->atom->pdscale, 1.0); + + ASSERT_NE(lmp->atom->tag, nullptr); + ASSERT_NE(lmp->atom->type, nullptr); + ASSERT_NE(lmp->atom->mask, nullptr); + ASSERT_NE(lmp->atom->image, nullptr); + ASSERT_NE(lmp->atom->x, nullptr); + ASSERT_NE(lmp->atom->v, nullptr); + ASSERT_NE(lmp->atom->f, nullptr); + ASSERT_EQ(lmp->atom->q, nullptr); + ASSERT_EQ(lmp->atom->mu, nullptr); + ASSERT_EQ(lmp->atom->omega, nullptr); + ASSERT_NE(lmp->atom->angmom, nullptr); + ASSERT_NE(lmp->atom->torque, nullptr); + ASSERT_EQ(lmp->atom->radius, nullptr); + ASSERT_NE(lmp->atom->rmass, nullptr); + ASSERT_NE(lmp->atom->ellipsoid, nullptr); + ASSERT_EQ(lmp->atom->line, nullptr); + ASSERT_EQ(lmp->atom->tri, nullptr); + ASSERT_EQ(lmp->atom->body, nullptr); + ASSERT_EQ(lmp->atom->molecule, nullptr); + ASSERT_EQ(lmp->atom->molindex, nullptr); + ASSERT_EQ(lmp->atom->molatom, nullptr); + ASSERT_EQ(lmp->atom->num_bond, nullptr); + ASSERT_EQ(lmp->atom->bond_type, nullptr); + ASSERT_EQ(lmp->atom->bond_atom, nullptr); + ASSERT_EQ(lmp->atom->num_angle, nullptr); + ASSERT_EQ(lmp->atom->angle_type, nullptr); + ASSERT_EQ(lmp->atom->angle_atom1, nullptr); + ASSERT_EQ(lmp->atom->angle_atom2, nullptr); + ASSERT_EQ(lmp->atom->angle_atom3, nullptr); + ASSERT_EQ(lmp->atom->num_dihedral, nullptr); + ASSERT_EQ(lmp->atom->dihedral_type, nullptr); + ASSERT_EQ(lmp->atom->dihedral_atom1, nullptr); + ASSERT_EQ(lmp->atom->dihedral_atom2, nullptr); + ASSERT_EQ(lmp->atom->dihedral_atom3, nullptr); + ASSERT_EQ(lmp->atom->dihedral_atom4, nullptr); + ASSERT_EQ(lmp->atom->num_improper, nullptr); + ASSERT_EQ(lmp->atom->improper_type, nullptr); + ASSERT_EQ(lmp->atom->improper_atom1, nullptr); + ASSERT_EQ(lmp->atom->improper_atom2, nullptr); + ASSERT_EQ(lmp->atom->improper_atom3, nullptr); + ASSERT_EQ(lmp->atom->improper_atom4, nullptr); + ASSERT_EQ(lmp->atom->maxspecial, 1); + ASSERT_EQ(lmp->atom->nspecial, nullptr); + ASSERT_EQ(lmp->atom->special, nullptr); + ASSERT_EQ(lmp->atom->vfrac, nullptr); + ASSERT_EQ(lmp->atom->s0, nullptr); + ASSERT_EQ(lmp->atom->x0, nullptr); + ASSERT_EQ(lmp->atom->sp, nullptr); + ASSERT_EQ(lmp->atom->fm, nullptr); + ASSERT_EQ(lmp->atom->fm_long, nullptr); + ASSERT_EQ(lmp->atom->spin, nullptr); + ASSERT_EQ(lmp->atom->eradius, nullptr); + ASSERT_EQ(lmp->atom->ervel, nullptr); + ASSERT_EQ(lmp->atom->erforce, nullptr); + ASSERT_EQ(lmp->atom->ervelforce, nullptr); + ASSERT_EQ(lmp->atom->cs, nullptr); + ASSERT_EQ(lmp->atom->csforce, nullptr); + ASSERT_EQ(lmp->atom->vforce, nullptr); + ASSERT_EQ(lmp->atom->etag, nullptr); + ASSERT_EQ(lmp->atom->uCond, nullptr); + ASSERT_EQ(lmp->atom->uMech, nullptr); + ASSERT_EQ(lmp->atom->uChem, nullptr); + ASSERT_EQ(lmp->atom->uCG, nullptr); + ASSERT_EQ(lmp->atom->uCGnew, nullptr); + ASSERT_EQ(lmp->atom->duChem, nullptr); + ASSERT_EQ(lmp->atom->dpdTheta, nullptr); + ASSERT_EQ(lmp->atom->cc, nullptr); + ASSERT_EQ(lmp->atom->cc_flux, nullptr); + ASSERT_EQ(lmp->atom->edpd_temp, nullptr); + ASSERT_EQ(lmp->atom->edpd_flux, nullptr); + ASSERT_EQ(lmp->atom->edpd_cv, nullptr); + ASSERT_EQ(lmp->atom->length, nullptr); + ASSERT_EQ(lmp->atom->buckling, nullptr); + ASSERT_EQ(lmp->atom->bond_nt, nullptr); + ASSERT_EQ(lmp->atom->contact_radius, nullptr); + ASSERT_EQ(lmp->atom->smd_data_9, nullptr); + ASSERT_EQ(lmp->atom->smd_stress, nullptr); + ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr); + ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); + ASSERT_EQ(lmp->atom->damage, nullptr); + ASSERT_EQ(lmp->atom->rho, nullptr); + ASSERT_EQ(lmp->atom->drho, nullptr); + ASSERT_EQ(lmp->atom->esph, nullptr); + ASSERT_EQ(lmp->atom->desph, nullptr); + ASSERT_EQ(lmp->atom->cv, nullptr); + ASSERT_EQ(lmp->atom->vest, nullptr); + ASSERT_EQ(lmp->atom->nmolecule, 0); + ASSERT_EQ(lmp->atom->molecules, nullptr); + ASSERT_EQ(lmp->atom->nivector, 0); + ASSERT_EQ(lmp->atom->ndvector, 0); + ASSERT_EQ(lmp->atom->iname, nullptr); + ASSERT_EQ(lmp->atom->dname, nullptr); + ASSERT_EQ(lmp->atom->mass, nullptr); + ASSERT_EQ(lmp->atom->mass_setflag, nullptr); + ASSERT_EQ(lmp->atom->nextra_grow, 0); + ASSERT_EQ(lmp->atom->nextra_restart, 0); + ASSERT_EQ(lmp->atom->nextra_border, 0); + ASSERT_EQ(lmp->atom->nextra_grow_max, 0); + ASSERT_EQ(lmp->atom->nextra_restart_max, 0); + ASSERT_EQ(lmp->atom->nextra_border_max, 0); + ASSERT_EQ(lmp->atom->nextra_store, 0); + ASSERT_EQ(lmp->atom->extra_grow, nullptr); + ASSERT_EQ(lmp->atom->extra_restart, nullptr); + ASSERT_EQ(lmp->atom->extra_border, nullptr); + ASSERT_EQ(lmp->atom->extra, nullptr); + ASSERT_EQ(lmp->atom->sametag, nullptr); + ASSERT_EQ(lmp->atom->map_style, 0); + ASSERT_EQ(lmp->atom->map_user, 0); + ASSERT_EQ(lmp->atom->map_tag_max, -1); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("create_box 2 box"); + lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); + lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1"); + lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1"); + lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1"); + lmp->input->one("set type 1 mass 4.0"); + lmp->input->one("set type 2 mass 2.4"); + lmp->input->one("set type 1 shape 1.0 1.0 1.0"); + lmp->input->one("set type 2 shape 3.0 0.8 1.1"); + lmp->input->one("pair_coeff * *"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid")); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_EQ(lmp->atom->natoms, 4); + ASSERT_EQ(lmp->atom->nellipsoids, 4); + ASSERT_EQ(lmp->atom->nlocal, 4); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->ntypes, 2); + + ASSERT_EQ(lmp->atom->mass, nullptr); + ASSERT_NE(lmp->atom->rmass, nullptr); + ASSERT_EQ(lmp->atom->mass_setflag, nullptr); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("pair_coeff * *"); + lmp->input->one("write_data test_atom_styles.data nocoeff"); + lmp->input->one("write_data tmp.data nocoeff"); + lmp->input->one("clear"); + lmp->input->one("atom_style ellipsoid"); + lmp->input->one("pair_style zero 4.0"); + lmp->input->one("units real"); + lmp->input->one("atom_modify map array"); + lmp->input->one("read_data test_atom_styles.data"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid")); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_EQ(lmp->atom->natoms, 4); + ASSERT_EQ(lmp->atom->nlocal, 4); + ASSERT_EQ(lmp->atom->nellipsoids, 4); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->ntypes, 2); + ASSERT_EQ(lmp->atom->ellipsoid_flag, 1); + ASSERT_NE(lmp->atom->ellipsoid, nullptr); + ASSERT_NE(lmp->atom->sametag, nullptr); + ASSERT_EQ(lmp->atom->tag_consecutive(), 1); + ASSERT_EQ(lmp->atom->map_style, 1); + ASSERT_EQ(lmp->atom->map_user, 1); + ASSERT_EQ(lmp->atom->map_tag_max, 4); + + auto x = lmp->atom->x; + auto v = lmp->atom->v; + auto ellipsoid = lmp->atom->ellipsoid; + auto avec = (AtomVecEllipsoid *)lmp->atom->avec; + auto bonus = avec->bonus; + ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); + ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); + ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1); + ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0); + ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0); + ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1); + ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0); + ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0); + ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1); + ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0); + ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0); + ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1); + ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0); + ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0); + ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0); + ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0); + ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0); + ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0); + ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0); + ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0); + ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0); + ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0); + ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0); + ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0); + ASSERT_EQ(ellipsoid[GETIDX(1)], 0); + ASSERT_EQ(ellipsoid[GETIDX(2)], 1); + ASSERT_EQ(ellipsoid[GETIDX(3)], 2); + ASSERT_EQ(ellipsoid[GETIDX(4)], 3); + ASSERT_DOUBLE_EQ(bonus[0].shape[0], 0.5); + ASSERT_DOUBLE_EQ(bonus[0].shape[1], 0.5); + ASSERT_DOUBLE_EQ(bonus[0].shape[2], 0.5); + ASSERT_DOUBLE_EQ(bonus[1].shape[0], 0.5); + ASSERT_DOUBLE_EQ(bonus[1].shape[1], 0.5); + ASSERT_DOUBLE_EQ(bonus[1].shape[2], 0.5); + ASSERT_DOUBLE_EQ(bonus[2].shape[0], 1.5); + ASSERT_DOUBLE_EQ(bonus[2].shape[1], 0.4); + ASSERT_DOUBLE_EQ(bonus[2].shape[2], 0.55); + ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5); + ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4); + ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55); + +#if 0 + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("pair_coeff * *"); + lmp->input->one("group two id 2:4:2"); + lmp->input->one("delete_atoms group two compress no"); + lmp->input->one("write_restart test_atom_styles.restart"); + lmp->input->one("clear"); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); + lmp->input->one("read_restart test_atom_styles.restart"); + lmp->input->one("replicate 1 1 2"); + lmp->input->one("reset_ids"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere")); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_EQ(lmp->atom->natoms, 4); + ASSERT_EQ(lmp->atom->nlocal, 4); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, 0); + ASSERT_EQ(lmp->atom->ntypes, 2); + ASSERT_EQ(lmp->atom->tag_consecutive(), 1); + ASSERT_EQ(lmp->atom->map_tag_max, 4); + + rmass = lmp->atom->rmass; + omega = lmp->atom->omega; + ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4.0); + ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 2.4); + ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 4.0); + ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4); + ASSERT_DOUBLE_EQ(omega[GETIDX(1)][0], -0.5); + ASSERT_DOUBLE_EQ(omega[GETIDX(1)][1], 0.1); + ASSERT_DOUBLE_EQ(omega[GETIDX(1)][2], 0.1); + ASSERT_DOUBLE_EQ(omega[GETIDX(2)][0], -1.0); + ASSERT_DOUBLE_EQ(omega[GETIDX(2)][1], 0.0); + ASSERT_DOUBLE_EQ(omega[GETIDX(2)][2], 0.0); + ASSERT_DOUBLE_EQ(omega[GETIDX(3)][0], -0.5); + ASSERT_DOUBLE_EQ(omega[GETIDX(3)][1], 0.1); + ASSERT_DOUBLE_EQ(omega[GETIDX(3)][2], 0.1); + ASSERT_DOUBLE_EQ(omega[GETIDX(4)][0], -1.0); + ASSERT_DOUBLE_EQ(omega[GETIDX(4)][1], 0.0); + ASSERT_DOUBLE_EQ(omega[GETIDX(4)][2], 0.0); +#endif +} + } // namespace LAMMPS_NS int main(int argc, char **argv) @@ -1172,7 +1516,7 @@ int main(int argc, char **argv) // handle arguments passed via environment variable if (const char *var = getenv("TEST_ARGS")) { - std::vector env = split_words(var); + auto env = split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true;