From d6e6b840e9bc99f889b32e0fc81d906d168011df Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Jul 2020 11:06:06 -0400 Subject: [PATCH] update body/nparticle tester --- unittest/formats/test_atom_styles.cpp | 313 ++++++++++++-------------- 1 file changed, 141 insertions(+), 172 deletions(-) diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 9e122da688..8864014077 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -2691,10 +2691,10 @@ TEST_F(AtomStyleTest, body_nparticle) if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body")); - auto body = (AtomVecBody *)lmp->atom->avec; + auto avec = (AtomVecBody *)lmp->atom->avec; EXPECT_NE(lmp->atom->avec, nullptr); - EXPECT_NE(body->bptr, nullptr); - EXPECT_THAT(std::string(body->bptr->style), Eq("nparticle")); + EXPECT_NE(avec->bptr, nullptr); + EXPECT_THAT(std::string(avec->bptr->style), Eq("nparticle")); EXPECT_EQ(lmp->atom->natoms, 0); EXPECT_EQ(lmp->atom->nlocal, 0); @@ -2890,9 +2890,9 @@ TEST_F(AtomStyleTest, body_nparticle) "-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" + "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" @@ -2921,12 +2921,16 @@ TEST_F(AtomStyleTest, body_nparticle) fputs(data_file, fp); fclose(fp); if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("atom_modify map array"); lmp->input->one("read_data input_atom_styles.data"); lmp->input->one("create_atoms 3 single 2.0 2.0 -2.1"); lmp->input->one("create_atoms 3 single 2.0 -2.0 2.1"); lmp->input->one("set type 3 mass 4.4"); + lmp->input->one("set atom 1 quat 1.0 0.0 0.0 0.0"); + lmp->input->one("set atom 2 quat 0.0 1.0 0.0 90.0"); + lmp->input->one("set atom 3 quat 1.0 0.0 1.0 30.0"); + lmp->input->one("set atom 4 quat 1.0 1.0 1.0 60.0"); lmp->input->one("pair_coeff * *"); - lmp->input->one("write_data input_check.data nocoeff"); if (!verbose) ::testing::internal::GetCapturedStdout(); EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("body")); EXPECT_NE(lmp->atom->avec, nullptr); @@ -2958,41 +2962,12 @@ TEST_F(AtomStyleTest, body_nparticle) EXPECT_NE(lmp->atom->radius, nullptr); EXPECT_EQ(lmp->atom->mass_setflag, nullptr); - if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("write_data test_atom_styles.data nocoeff"); - lmp->input->one("clear"); - lmp->input->one("atom_style body nparticle 2 4"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("units real"); - lmp->input->one("atom_modify map array"); - lmp->input->one("read_data test_atom_styles.data"); - lmp->input->one("pair_coeff * *"); - if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("tri")); - EXPECT_NE(lmp->atom->avec, nullptr); - EXPECT_EQ(lmp->atom->natoms, 6); - EXPECT_EQ(lmp->atom->nlocal, 6); - EXPECT_EQ(lmp->atom->ntris, 4); - EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_NE(lmp->atom->nmax, -1); - EXPECT_EQ(lmp->atom->tag_enable, 1); - EXPECT_EQ(lmp->atom->molecular, 0); - EXPECT_EQ(lmp->atom->ntypes, 3); - EXPECT_EQ(lmp->atom->tri_flag, 1); - EXPECT_NE(lmp->atom->tri, nullptr); - EXPECT_NE(lmp->atom->sametag, nullptr); - EXPECT_EQ(lmp->atom->tag_consecutive(), 1); - EXPECT_EQ(lmp->atom->map_style, 1); - EXPECT_EQ(lmp->atom->map_user, 1); - EXPECT_EQ(lmp->atom->map_tag_max, 6); - auto x = lmp->atom->x; auto v = lmp->atom->v; auto type = lmp->atom->type; - auto tri = lmp->atom->tri; + auto body = lmp->atom->body; auto rmass = lmp->atom->rmass; auto radius = lmp->atom->radius; - auto avec = (AtomVecTri *)lmp->atom->avec; auto bonus = avec->bonus; EXPECT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); EXPECT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); @@ -3036,89 +3011,105 @@ TEST_F(AtomStyleTest, body_nparticle) EXPECT_EQ(type[GETIDX(4)], 2); EXPECT_EQ(type[GETIDX(5)], 3); EXPECT_EQ(type[GETIDX(6)], 3); - EXPECT_EQ(tri[GETIDX(1)], 0); - EXPECT_EQ(tri[GETIDX(2)], 1); - EXPECT_EQ(tri[GETIDX(3)], 2); - EXPECT_EQ(tri[GETIDX(4)], 3); - EXPECT_EQ(tri[GETIDX(5)], -1); - EXPECT_EQ(tri[GETIDX(6)], -1); + EXPECT_EQ(body[GETIDX(1)], 0); + EXPECT_EQ(body[GETIDX(2)], 1); + EXPECT_EQ(body[GETIDX(3)], 2); + EXPECT_EQ(body[GETIDX(4)], 3); + EXPECT_EQ(body[GETIDX(5)], -1); + EXPECT_EQ(body[GETIDX(6)], -1); EXPECT_DOUBLE_EQ(rmass[GETIDX(1)], 4); EXPECT_DOUBLE_EQ(rmass[GETIDX(2)], 4); EXPECT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4); EXPECT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4); EXPECT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4); EXPECT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4); - EXPECT_DOUBLE_EQ(radius[GETIDX(1)], 0.5773502691896258); - EXPECT_DOUBLE_EQ(radius[GETIDX(2)], 0.5773502691896258); - EXPECT_DOUBLE_EQ(radius[GETIDX(3)], 0.8660254037844390); - EXPECT_DOUBLE_EQ(radius[GETIDX(4)], 0.8660254037844390); + EXPECT_DOUBLE_EQ(radius[GETIDX(1)], 0.5); + EXPECT_DOUBLE_EQ(radius[GETIDX(2)], 0.5); + EXPECT_DOUBLE_EQ(radius[GETIDX(3)], 0.5); + EXPECT_DOUBLE_EQ(radius[GETIDX(4)], 0.5); EXPECT_DOUBLE_EQ(radius[GETIDX(5)], 0.5); EXPECT_DOUBLE_EQ(radius[GETIDX(6)], 0.5); - EXPECT_DOUBLE_EQ(bonus[0].inertia[0], 0.072258416330334363); - EXPECT_DOUBLE_EQ(bonus[0].inertia[1], 13.94589575227541); - EXPECT_DOUBLE_EQ(bonus[0].inertia[2], 14.017974903242481); - EXPECT_DOUBLE_EQ(bonus[1].inertia[0], 13.982119044342252); - EXPECT_DOUBLE_EQ(bonus[1].inertia[1], 0.10811427523057447); - EXPECT_DOUBLE_EQ(bonus[1].inertia[2], 13.945895752275419); - EXPECT_DOUBLE_EQ(bonus[2].inertia[0], 0.23541253382609079); - EXPECT_DOUBLE_EQ(bonus[2].inertia[1], 18.948744087979005); - EXPECT_DOUBLE_EQ(bonus[2].inertia[2], 19.15175691481879); - EXPECT_DOUBLE_EQ(bonus[3].inertia[0], 19.018309360029388); - EXPECT_DOUBLE_EQ(bonus[3].inertia[1], 0.36886008861549813); - EXPECT_DOUBLE_EQ(bonus[3].inertia[2], 18.948744087979012); - EXPECT_DOUBLE_EQ(bonus[0].quat[0], 0.92373678792937974); - EXPECT_DOUBLE_EQ(bonus[0].quat[1], 0.0067268233964605153); - EXPECT_DOUBLE_EQ(bonus[0].quat[2], 0.016239988275423625); - EXPECT_DOUBLE_EQ(bonus[0].quat[3], -0.38262430562330857); - EXPECT_DOUBLE_EQ(bonus[1].quat[0], 0.92420701665838023); - EXPECT_DOUBLE_EQ(bonus[1].quat[1], 0.023090752704586423); - EXPECT_DOUBLE_EQ(bonus[1].quat[2], 0.0095209086022933816); - EXPECT_DOUBLE_EQ(bonus[1].quat[3], -0.38107421822833848); - EXPECT_DOUBLE_EQ(bonus[2].quat[0], 0.90191325590647364); - EXPECT_DOUBLE_EQ(bonus[2].quat[1], 0.20096813128512517); - EXPECT_DOUBLE_EQ(bonus[2].quat[2], 0.10027584751231088); - EXPECT_DOUBLE_EQ(bonus[2].quat[3], 0.36892959143125964); - EXPECT_DOUBLE_EQ(bonus[3].quat[0], 0.8851587738551242); - EXPECT_DOUBLE_EQ(bonus[3].quat[1], 0.093233030525564045); - EXPECT_DOUBLE_EQ(bonus[3].quat[2], -0.26735735980719261); - EXPECT_DOUBLE_EQ(bonus[3].quat[3], 0.36921753647848277); - EXPECT_DOUBLE_EQ(bonus[0].c1[0], -0.14933690186163631); - EXPECT_DOUBLE_EQ(bonus[0].c1[1], -0.55767753582520529); - EXPECT_DOUBLE_EQ(bonus[0].c1[2], -0.0052525338293288905); - EXPECT_DOUBLE_EQ(bonus[1].c1[0], 0.18561232929671426); - EXPECT_DOUBLE_EQ(bonus[1].c1[1], -0.18681344121910506); - EXPECT_DOUBLE_EQ(bonus[1].c1[2], 0.51379191773154387); - EXPECT_DOUBLE_EQ(bonus[2].c1[0], -0.78775285695558617); - EXPECT_DOUBLE_EQ(bonus[2].c1[1], -0.28372571379613187); - EXPECT_DOUBLE_EQ(bonus[2].c1[2], -0.22123552085772166); - EXPECT_DOUBLE_EQ(bonus[3].c1[0], -0.69845793336676587); - EXPECT_DOUBLE_EQ(bonus[3].c1[1], -0.47901475403318056); - EXPECT_DOUBLE_EQ(bonus[3].c1[2], 0.18083523090249506); - EXPECT_DOUBLE_EQ(bonus[0].c2[0], 0.55733290519255385); - EXPECT_DOUBLE_EQ(bonus[0].c2[1], 0.14942924536134222); - EXPECT_DOUBLE_EQ(bonus[0].c2[2], 0.019602723119529659); - EXPECT_DOUBLE_EQ(bonus[1].c2[0], 0.2208094914375279); - EXPECT_DOUBLE_EQ(bonus[1].c2[1], -0.22223836695322471); - EXPECT_DOUBLE_EQ(bonus[1].c2[2], -0.48496042114630089); - EXPECT_DOUBLE_EQ(bonus[2].c2[0], 0.6304379562181005); - EXPECT_DOUBLE_EQ(bonus[2].c2[1], -0.56674478453558153); - EXPECT_DOUBLE_EQ(bonus[2].c2[2], 0.17705460333259249); - EXPECT_DOUBLE_EQ(bonus[3].c2[0], 0.22007613459534958); - EXPECT_DOUBLE_EQ(bonus[3].c2[1], 0.15093208974463554); - EXPECT_DOUBLE_EQ(bonus[3].c2[2], -0.8238847002262436); - EXPECT_DOUBLE_EQ(bonus[0].c3[0], -0.40799600333091751); - EXPECT_DOUBLE_EQ(bonus[0].c3[1], 0.40824829046386302); - EXPECT_DOUBLE_EQ(bonus[0].c3[2], -0.014350189290200811); - EXPECT_DOUBLE_EQ(bonus[1].c3[0], -0.40642182073424188); - EXPECT_DOUBLE_EQ(bonus[1].c3[1], 0.40905180817232945); - EXPECT_DOUBLE_EQ(bonus[1].c3[2], -0.028831496585242929); - EXPECT_DOUBLE_EQ(bonus[2].c3[0], 0.15731490073748589); - EXPECT_DOUBLE_EQ(bonus[2].c3[1], 0.85047049833171351); - EXPECT_DOUBLE_EQ(bonus[2].c3[2], 0.044180917525129149); - EXPECT_DOUBLE_EQ(bonus[3].c3[0], 0.47838179877141634); - EXPECT_DOUBLE_EQ(bonus[3].c3[1], 0.32808266428854471); - EXPECT_DOUBLE_EQ(bonus[3].c3[2], 0.64304946932374851); + EXPECT_DOUBLE_EQ(bonus[0].inertia[0], 2.0); + EXPECT_DOUBLE_EQ(bonus[0].inertia[1], 2.0); + EXPECT_DOUBLE_EQ(bonus[0].inertia[2], 0.0); + EXPECT_DOUBLE_EQ(bonus[0].inertia[3], 0.0); + EXPECT_DOUBLE_EQ(bonus[0].inertia[4], 0.0); + EXPECT_DOUBLE_EQ(bonus[0].inertia[5], 0.0); + EXPECT_DOUBLE_EQ(bonus[1].inertia[0], 0.5); + EXPECT_DOUBLE_EQ(bonus[1].inertia[1], 4.0); + EXPECT_DOUBLE_EQ(bonus[1].inertia[2], 4.5); + EXPECT_DOUBLE_EQ(bonus[1].inertia[3], 0.0); + EXPECT_DOUBLE_EQ(bonus[1].inertia[4], 0.0); + EXPECT_DOUBLE_EQ(bonus[1].inertia[5], 0.0); + EXPECT_DOUBLE_EQ(bonus[2].inertia[0], 1.67188); + EXPECT_DOUBLE_EQ(bonus[2].inertia[1], 1.7746273249544022); + EXPECT_DOUBLE_EQ(bonus[2].inertia[2], 0.49099767504559777); + EXPECT_DOUBLE_EQ(bonus[2].inertia[3], 0.0); + EXPECT_DOUBLE_EQ(bonus[2].inertia[4], 0.0); + EXPECT_DOUBLE_EQ(bonus[2].inertia[5], 0.0); + EXPECT_DOUBLE_EQ(bonus[3].inertia[0], 12.0); + EXPECT_DOUBLE_EQ(bonus[3].inertia[1], 0.0); + EXPECT_DOUBLE_EQ(bonus[3].inertia[2], 12.0); + EXPECT_DOUBLE_EQ(bonus[3].inertia[3], 0.0); + EXPECT_DOUBLE_EQ(bonus[3].inertia[4], 0.0); + EXPECT_DOUBLE_EQ(bonus[3].inertia[5], 0.0); + ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0); + ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0); + ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0); + ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0); + ASSERT_DOUBLE_EQ(bonus[1].quat[0], sqrt(0.5)); + ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.0); + ASSERT_DOUBLE_EQ(bonus[1].quat[2], sqrt(0.5)); + ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.0); + ASSERT_DOUBLE_EQ(bonus[2].quat[0], 0.9351131265310294); + ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.25056280708573159); + ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.0); + ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.25056280708573159); + ASSERT_DOUBLE_EQ(bonus[3].quat[0], sqrt(0.5)); + ASSERT_DOUBLE_EQ(bonus[3].quat[1], sqrt(5.0 / 30.0)); + ASSERT_DOUBLE_EQ(bonus[3].quat[2], sqrt(5.0 / 30.0)); + ASSERT_DOUBLE_EQ(bonus[3].quat[3], sqrt(5.0 / 30.0)); + EXPECT_DOUBLE_EQ(bonus[0].ilocal, 0); + EXPECT_DOUBLE_EQ(bonus[1].ilocal, 1); + EXPECT_DOUBLE_EQ(bonus[2].ilocal, 2); + EXPECT_DOUBLE_EQ(bonus[3].ilocal, 3); + EXPECT_DOUBLE_EQ(bonus[0].ninteger, 0); + EXPECT_DOUBLE_EQ(bonus[1].ninteger, 0); + EXPECT_DOUBLE_EQ(bonus[2].ninteger, 0); + EXPECT_DOUBLE_EQ(bonus[3].ninteger, 0); + EXPECT_DOUBLE_EQ(bonus[0].ndouble, 0); + EXPECT_DOUBLE_EQ(bonus[1].ndouble, 0); + EXPECT_DOUBLE_EQ(bonus[2].ndouble, 0); + EXPECT_DOUBLE_EQ(bonus[3].ndouble, 0); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("write_data test_atom_styles.data nocoeff"); + lmp->input->one("clear"); + lmp->input->one("atom_style body nparticle 2 4"); + lmp->input->one("pair_style zero 4.0"); + lmp->input->one("units real"); + lmp->input->one("atom_modify map array"); + lmp->input->one("read_data test_atom_styles.data"); + lmp->input->one("pair_coeff * *"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("tri")); + EXPECT_NE(lmp->atom->avec, nullptr); + EXPECT_EQ(lmp->atom->natoms, 6); + EXPECT_EQ(lmp->atom->nlocal, 6); + EXPECT_EQ(lmp->atom->ntris, 4); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, 0); + EXPECT_EQ(lmp->atom->ntypes, 3); + EXPECT_EQ(lmp->atom->body_flag, 1); + EXPECT_NE(lmp->atom->body, nullptr); + EXPECT_NE(lmp->atom->sametag, nullptr); + EXPECT_EQ(lmp->atom->tag_consecutive(), 1); + EXPECT_EQ(lmp->atom->map_style, 1); + EXPECT_EQ(lmp->atom->map_user, 1); + EXPECT_EQ(lmp->atom->map_tag_max, 6); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("group two id 2:4:2"); @@ -3128,12 +3119,14 @@ TEST_F(AtomStyleTest, body_nparticle) lmp->input->one("read_restart test_atom_styles.restart"); lmp->input->one("replicate 1 1 2"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("tri")); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("body")); + avec = (AtomVecBody *)lmp->atom->avec; + EXPECT_THAT(std::string(avec->bptr->style), Eq("nparticle")); EXPECT_NE(lmp->atom->avec, nullptr); EXPECT_EQ(lmp->atom->natoms, 8); EXPECT_EQ(lmp->atom->nlocal, 8); EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_EQ(lmp->atom->ntris, 4); + EXPECT_EQ(lmp->atom->nbodies, 4); EXPECT_NE(lmp->atom->nmax, -1); EXPECT_EQ(lmp->atom->tag_enable, 1); EXPECT_EQ(lmp->atom->molecular, 0); @@ -3142,10 +3135,9 @@ TEST_F(AtomStyleTest, body_nparticle) EXPECT_EQ(lmp->atom->map_tag_max, 12); type = lmp->atom->type; - tri = lmp->atom->tri; rmass = lmp->atom->rmass; radius = lmp->atom->radius; - avec = (AtomVecTri *)lmp->atom->avec; + body = lmp->atom->body; bonus = avec->bonus; EXPECT_EQ(type[GETIDX(1)], 1); EXPECT_EQ(type[GETIDX(3)], 2); @@ -3155,14 +3147,14 @@ TEST_F(AtomStyleTest, body_nparticle) EXPECT_EQ(type[GETIDX(9)], 2); EXPECT_EQ(type[GETIDX(11)], 3); EXPECT_EQ(type[GETIDX(12)], 3); - EXPECT_EQ(tri[GETIDX(1)], 0); - EXPECT_EQ(tri[GETIDX(3)], 1); - EXPECT_EQ(tri[GETIDX(5)], -1); - EXPECT_EQ(tri[GETIDX(6)], -1); - EXPECT_EQ(tri[GETIDX(7)], 2); - EXPECT_EQ(tri[GETIDX(9)], 3); - EXPECT_EQ(tri[GETIDX(11)], -1); - EXPECT_EQ(tri[GETIDX(12)], -1); + EXPECT_EQ(body[GETIDX(1)], 0); + EXPECT_EQ(body[GETIDX(3)], 1); + EXPECT_EQ(body[GETIDX(5)], -1); + EXPECT_EQ(body[GETIDX(6)], -1); + EXPECT_EQ(body[GETIDX(7)], 2); + EXPECT_EQ(body[GETIDX(9)], 3); + EXPECT_EQ(body[GETIDX(11)], -1); + EXPECT_EQ(body[GETIDX(12)], -1); EXPECT_DOUBLE_EQ(rmass[GETIDX(1)], 4); EXPECT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4); EXPECT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4); @@ -3208,54 +3200,31 @@ TEST_F(AtomStyleTest, body_nparticle) EXPECT_DOUBLE_EQ(bonus[3].quat[1], 0.20096813128512517); EXPECT_DOUBLE_EQ(bonus[3].quat[2], 0.10027584751231088); EXPECT_DOUBLE_EQ(bonus[3].quat[3], 0.36892959143125964); - EXPECT_DOUBLE_EQ(bonus[0].c1[0], -0.14933690186163631); - EXPECT_DOUBLE_EQ(bonus[0].c1[1], -0.55767753582520529); - EXPECT_DOUBLE_EQ(bonus[0].c1[2], -0.0052525338293288905); - EXPECT_DOUBLE_EQ(bonus[1].c1[0], -0.78775285695558617); - EXPECT_DOUBLE_EQ(bonus[1].c1[1], -0.28372571379613187); - EXPECT_DOUBLE_EQ(bonus[1].c1[2], -0.22123552085772166); - EXPECT_DOUBLE_EQ(bonus[2].c1[0], -0.14933690186163631); - EXPECT_DOUBLE_EQ(bonus[2].c1[1], -0.55767753582520529); - EXPECT_DOUBLE_EQ(bonus[2].c1[2], -0.0052525338293288905); - EXPECT_DOUBLE_EQ(bonus[3].c1[0], -0.78775285695558617); - EXPECT_DOUBLE_EQ(bonus[3].c1[1], -0.28372571379613187); - EXPECT_DOUBLE_EQ(bonus[3].c1[2], -0.22123552085772166); - EXPECT_DOUBLE_EQ(bonus[0].c2[0], 0.55733290519255385); - EXPECT_DOUBLE_EQ(bonus[0].c2[1], 0.14942924536134222); - EXPECT_DOUBLE_EQ(bonus[0].c2[2], 0.019602723119529659); - EXPECT_DOUBLE_EQ(bonus[1].c2[0], 0.6304379562181005); - EXPECT_DOUBLE_EQ(bonus[1].c2[1], -0.56674478453558153); - EXPECT_DOUBLE_EQ(bonus[1].c2[2], 0.17705460333259249); - EXPECT_DOUBLE_EQ(bonus[2].c2[0], 0.55733290519255385); - EXPECT_DOUBLE_EQ(bonus[2].c2[1], 0.14942924536134222); - EXPECT_DOUBLE_EQ(bonus[2].c2[2], 0.019602723119529659); - EXPECT_DOUBLE_EQ(bonus[3].c2[0], 0.6304379562181005); - EXPECT_DOUBLE_EQ(bonus[3].c2[1], -0.56674478453558153); - EXPECT_DOUBLE_EQ(bonus[3].c2[2], 0.17705460333259249); - EXPECT_DOUBLE_EQ(bonus[0].c3[0], -0.40799600333091751); - EXPECT_DOUBLE_EQ(bonus[0].c3[1], 0.40824829046386302); - EXPECT_DOUBLE_EQ(bonus[0].c3[2], -0.014350189290200811); - EXPECT_DOUBLE_EQ(bonus[1].c3[0], 0.15731490073748589); - EXPECT_DOUBLE_EQ(bonus[1].c3[1], 0.85047049833171351); - EXPECT_DOUBLE_EQ(bonus[1].c3[2], 0.044180917525129149); - EXPECT_DOUBLE_EQ(bonus[2].c3[0], -0.40799600333091751); - EXPECT_DOUBLE_EQ(bonus[2].c3[1], 0.40824829046386302); - EXPECT_DOUBLE_EQ(bonus[2].c3[2], -0.014350189290200811); - EXPECT_DOUBLE_EQ(bonus[3].c3[0], 0.15731490073748589); - EXPECT_DOUBLE_EQ(bonus[3].c3[1], 0.85047049833171351); - EXPECT_DOUBLE_EQ(bonus[3].c3[2], 0.044180917525129149); + EXPECT_DOUBLE_EQ(bonus[0].ilocal, 1); + EXPECT_DOUBLE_EQ(bonus[1].ilocal, 1); + EXPECT_DOUBLE_EQ(bonus[2].ilocal, 1); + EXPECT_DOUBLE_EQ(bonus[3].ilocal, 1); + EXPECT_DOUBLE_EQ(bonus[0].ninteger, 1); + EXPECT_DOUBLE_EQ(bonus[1].ninteger, 1); + EXPECT_DOUBLE_EQ(bonus[2].ninteger, 1); + EXPECT_DOUBLE_EQ(bonus[3].ninteger, 1); + EXPECT_DOUBLE_EQ(bonus[0].ndouble, 1); + EXPECT_DOUBLE_EQ(bonus[1].ndouble, 1); + EXPECT_DOUBLE_EQ(bonus[2].ndouble, 1); + EXPECT_DOUBLE_EQ(bonus[3].ndouble, 1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_EQ(lmp->atom->ntris, 4); + EXPECT_EQ(lmp->atom->nbodies, 4); EXPECT_EQ(lmp->atom->tag_consecutive(), 1); EXPECT_EQ(lmp->atom->map_tag_max, 8); - tri = lmp->atom->tri; - rmass = lmp->atom->rmass; - avec = (AtomVecTri *)lmp->atom->avec; - bonus = avec->bonus; + body = lmp->atom->body; + rmass = lmp->atom->rmass; + radius = lmp->atom->radius; + avec = (AtomVecBody *)lmp->atom->avec; + bonus = avec->bonus; EXPECT_EQ(type[GETIDX(1)], 1); EXPECT_EQ(type[GETIDX(2)], 3); EXPECT_EQ(type[GETIDX(3)], 2); @@ -3264,14 +3233,14 @@ TEST_F(AtomStyleTest, body_nparticle) EXPECT_EQ(type[GETIDX(6)], 3); EXPECT_EQ(type[GETIDX(7)], 2); EXPECT_EQ(type[GETIDX(8)], 3); - EXPECT_EQ(tri[GETIDX(1)], 0); - EXPECT_EQ(tri[GETIDX(2)], -1); - EXPECT_EQ(tri[GETIDX(3)], 1); - EXPECT_EQ(tri[GETIDX(4)], -1); - EXPECT_EQ(tri[GETIDX(5)], 2); - EXPECT_EQ(tri[GETIDX(6)], -1); - EXPECT_EQ(tri[GETIDX(7)], 3); - EXPECT_EQ(tri[GETIDX(8)], -1); + EXPECT_EQ(body[GETIDX(1)], 0); + EXPECT_EQ(body[GETIDX(2)], -1); + EXPECT_EQ(body[GETIDX(3)], 1); + EXPECT_EQ(body[GETIDX(4)], -1); + EXPECT_EQ(body[GETIDX(5)], 2); + EXPECT_EQ(body[GETIDX(6)], -1); + EXPECT_EQ(body[GETIDX(7)], 3); + EXPECT_EQ(body[GETIDX(8)], -1); EXPECT_DOUBLE_EQ(bonus[0].inertia[0], 0.072258416330334363); EXPECT_DOUBLE_EQ(bonus[0].inertia[1], 13.94589575227541); EXPECT_DOUBLE_EQ(bonus[0].inertia[2], 14.017974903242481);