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update tester some more

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This commit is contained in:
Axel Kohlmeyer
2020-07-14 13:59:55 -04:00
parent fd2b5b1cd8
commit d3392dba45
1 changed files with 152 additions and 55 deletions
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207
unittest/formats/test_atom_styles.cpp
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@ -3088,6 +3088,10 @@ TEST_F(AtomStyleTest, body_nparticle)
ASSERT_NE(bonus[1].ivalue, nullptr); ASSERT_NE(bonus[1].ivalue, nullptr);
ASSERT_NE(bonus[2].ivalue, nullptr); ASSERT_NE(bonus[2].ivalue, nullptr);
ASSERT_NE(bonus[3].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[0].dvalue, nullptr);
ASSERT_NE(bonus[1].dvalue, nullptr); ASSERT_NE(bonus[1].dvalue, nullptr);
ASSERT_NE(bonus[2].dvalue, nullptr); ASSERT_NE(bonus[2].dvalue, nullptr);
@ -3103,11 +3107,11 @@ TEST_F(AtomStyleTest, body_nparticle)
lmp->input->one("read_data test_atom_styles.data"); lmp->input->one("read_data test_atom_styles.data");
lmp->input->one("pair_coeff * *"); lmp->input->one("pair_coeff * *");
if (!verbose) ::testing::internal::GetCapturedStdout(); 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"));
EXPECT_NE(lmp->atom->avec, nullptr); EXPECT_NE(lmp->atom->avec, nullptr);
EXPECT_EQ(lmp->atom->natoms, 6); EXPECT_EQ(lmp->atom->natoms, 6);
EXPECT_EQ(lmp->atom->nlocal, 6); EXPECT_EQ(lmp->atom->nlocal, 6);
EXPECT_EQ(lmp->atom->ntris, 4); EXPECT_EQ(lmp->atom->nbodies, 4);
EXPECT_EQ(lmp->atom->nghost, 0); EXPECT_EQ(lmp->atom->nghost, 0);
EXPECT_NE(lmp->atom->nmax, -1); EXPECT_NE(lmp->atom->nmax, -1);
EXPECT_EQ(lmp->atom->tag_enable, 1); EXPECT_EQ(lmp->atom->tag_enable, 1);
@ -3121,6 +3125,151 @@ TEST_F(AtomStyleTest, body_nparticle)
EXPECT_EQ(lmp->atom->map_user, 1); EXPECT_EQ(lmp->atom->map_user, 1);
EXPECT_EQ(lmp->atom->map_tag_max, 6); EXPECT_EQ(lmp->atom->map_tag_max, 6);
EXPECT_EQ(lmp->atom->mass, nullptr);
EXPECT_NE(lmp->atom->rmass, nullptr);
EXPECT_NE(lmp->atom->body, nullptr);
EXPECT_NE(lmp->atom->angmom, nullptr);
EXPECT_NE(lmp->atom->torque, nullptr);
EXPECT_NE(lmp->atom->radius, nullptr);
EXPECT_EQ(lmp->atom->mass_setflag, nullptr);
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_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
EXPECT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
EXPECT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
EXPECT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
EXPECT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1);
EXPECT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1);
EXPECT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0);
EXPECT_EQ(type[GETIDX(1)], 1);
EXPECT_EQ(type[GETIDX(2)], 1);
EXPECT_EQ(type[GETIDX(3)], 2);
EXPECT_EQ(type[GETIDX(4)], 2);
EXPECT_EQ(type[GETIDX(5)], 3);
EXPECT_EQ(type[GETIDX(6)], 3);
EXPECT_DOUBLE_EQ(angmom[GETIDX(1)][0], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(1)][1], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(1)][2], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(2)][0], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(2)][1], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(2)][2], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(3)][0], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(3)][1], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(3)][2], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(4)][0], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(4)][1], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(4)][2], 0.0);
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)], 0.5);
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], 2.0);
EXPECT_DOUBLE_EQ(bonus[0].inertia[1], 2.0);
EXPECT_DOUBLE_EQ(bonus[0].inertia[2], 0.0);
EXPECT_DOUBLE_EQ(bonus[1].inertia[0], 4.5);
EXPECT_DOUBLE_EQ(bonus[1].inertia[1], 4.0);
EXPECT_DOUBLE_EQ(bonus[1].inertia[2], 0.5);
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[3].inertia[0], 12.0);
EXPECT_DOUBLE_EQ(bonus[3].inertia[1], 12.0);
EXPECT_DOUBLE_EQ(bonus[3].inertia[2], 0.0);
EXPECT_DOUBLE_EQ(bonus[0].quat[0], 1.0);
EXPECT_DOUBLE_EQ(bonus[0].quat[1], 0.0);
EXPECT_DOUBLE_EQ(bonus[0].quat[2], 0.0);
EXPECT_DOUBLE_EQ(bonus[0].quat[3], 0.0);
EXPECT_DOUBLE_EQ(bonus[1].quat[0], 1.0);
EXPECT_DOUBLE_EQ(bonus[1].quat[1], 0.0);
EXPECT_DOUBLE_EQ(bonus[1].quat[2], 0.0);
EXPECT_DOUBLE_EQ(bonus[1].quat[3], 0.0);
EXPECT_DOUBLE_EQ(bonus[2].quat[0], 0.9351131265310294);
EXPECT_DOUBLE_EQ(bonus[2].quat[1], 0.25056280708573159);
EXPECT_DOUBLE_EQ(bonus[2].quat[2], 0.0);
EXPECT_DOUBLE_EQ(bonus[2].quat[3], 0.0);
EXPECT_DOUBLE_EQ(bonus[3].quat[0], 0.94328772332207422);
EXPECT_DOUBLE_EQ(bonus[3].quat[1], -0.19726148412050853);
EXPECT_DOUBLE_EQ(bonus[3].quat[2], -0.075803071317030998);
EXPECT_DOUBLE_EQ(bonus[3].quat[3], 0.25056280708573148);
EXPECT_EQ(bonus[0].ilocal, 0);
EXPECT_EQ(bonus[1].ilocal, 1);
EXPECT_EQ(bonus[2].ilocal, 2);
EXPECT_EQ(bonus[3].ilocal, 3);
EXPECT_EQ(bonus[0].ninteger, 1);
EXPECT_EQ(bonus[1].ninteger, 1);
EXPECT_EQ(bonus[2].ninteger, 1);
EXPECT_EQ(bonus[3].ninteger, 1);
EXPECT_EQ(bonus[0].ndouble, 6);
EXPECT_EQ(bonus[1].ndouble, 9);
EXPECT_EQ(bonus[2].ndouble, 12);
EXPECT_EQ(bonus[3].ndouble, 6);
EXPECT_NE(bonus[0].ivalue, nullptr);
EXPECT_NE(bonus[0].ivalue, nullptr);
EXPECT_NE(bonus[1].ivalue, nullptr);
EXPECT_NE(bonus[2].ivalue, nullptr);
EXPECT_NE(bonus[3].ivalue, nullptr);
EXPECT_EQ(bonus[0].ivalue[0], 2);
EXPECT_EQ(bonus[1].ivalue[0], 3);
EXPECT_EQ(bonus[2].ivalue[0], 4);
EXPECT_EQ(bonus[3].ivalue[0], 2);
EXPECT_NE(bonus[0].dvalue, nullptr);
EXPECT_NE(bonus[1].dvalue, nullptr);
EXPECT_NE(bonus[2].dvalue, nullptr);
EXPECT_NE(bonus[3].dvalue, nullptr);
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("group two id 2:4:2"); lmp->input->one("group two id 2:4:2");
lmp->input->one("delete_atoms group two compress no"); lmp->input->one("delete_atoms group two compress no");
@ -3130,7 +3279,7 @@ TEST_F(AtomStyleTest, body_nparticle)
lmp->input->one("replicate 1 1 2"); lmp->input->one("replicate 1 1 2");
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("body")); EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("body"));
avec = (AtomVecBody *)lmp->atom->avec; avec = (AtomVecBody *)lmp->atom->avec;
EXPECT_THAT(std::string(avec->bptr->style), Eq("nparticle")); EXPECT_THAT(std::string(avec->bptr->style), Eq("nparticle"));
EXPECT_NE(lmp->atom->avec, nullptr); EXPECT_NE(lmp->atom->avec, nullptr);
EXPECT_EQ(lmp->atom->natoms, 8); EXPECT_EQ(lmp->atom->natoms, 8);
@ -3182,46 +3331,6 @@ TEST_F(AtomStyleTest, body_nparticle)
EXPECT_DOUBLE_EQ(radius[GETIDX(11)], 0.5); EXPECT_DOUBLE_EQ(radius[GETIDX(11)], 0.5);
EXPECT_DOUBLE_EQ(radius[GETIDX(12)], 0.5); EXPECT_DOUBLE_EQ(radius[GETIDX(12)], 0.5);
EXPECT_DOUBLE_EQ(bonus[0].inertia[0], 0.072258416330334363);
EXPECT_DOUBLE_EQ(bonus[0].inertia[1], 13.94589575227541);
EXPECT_DOUBLE_EQ(bonus[0].inertia[2], 14.017974903242481);
EXPECT_DOUBLE_EQ(bonus[1].inertia[0], 0.23541253382609079);
EXPECT_DOUBLE_EQ(bonus[1].inertia[1], 18.948744087979005);
EXPECT_DOUBLE_EQ(bonus[1].inertia[2], 19.15175691481879);
EXPECT_DOUBLE_EQ(bonus[2].inertia[0], 0.072258416330334363);
EXPECT_DOUBLE_EQ(bonus[2].inertia[1], 13.94589575227541);
EXPECT_DOUBLE_EQ(bonus[2].inertia[2], 14.017974903242481);
EXPECT_DOUBLE_EQ(bonus[3].inertia[0], 0.23541253382609079);
EXPECT_DOUBLE_EQ(bonus[3].inertia[1], 18.948744087979005);
EXPECT_DOUBLE_EQ(bonus[3].inertia[2], 19.15175691481879);
EXPECT_DOUBLE_EQ(bonus[0].quat[0], 0.92373678792937974);
EXPECT_DOUBLE_EQ(bonus[0].quat[1], 0.0067268233964605153);
EXPECT_DOUBLE_EQ(bonus[0].quat[2], 0.016239988275423625);
EXPECT_DOUBLE_EQ(bonus[0].quat[3], -0.38262430562330857);
EXPECT_DOUBLE_EQ(bonus[1].quat[0], 0.90191325590647364);
EXPECT_DOUBLE_EQ(bonus[1].quat[1], 0.20096813128512517);
EXPECT_DOUBLE_EQ(bonus[1].quat[2], 0.10027584751231088);
EXPECT_DOUBLE_EQ(bonus[1].quat[3], 0.36892959143125964);
EXPECT_DOUBLE_EQ(bonus[2].quat[0], 0.92373678792937974);
EXPECT_DOUBLE_EQ(bonus[2].quat[1], 0.0067268233964605153);
EXPECT_DOUBLE_EQ(bonus[2].quat[2], 0.016239988275423625);
EXPECT_DOUBLE_EQ(bonus[2].quat[3], -0.38262430562330857);
EXPECT_DOUBLE_EQ(bonus[3].quat[0], 0.90191325590647364);
EXPECT_DOUBLE_EQ(bonus[3].quat[1], 0.20096813128512517);
EXPECT_DOUBLE_EQ(bonus[3].quat[2], 0.10027584751231088);
EXPECT_DOUBLE_EQ(bonus[3].quat[3], 0.36892959143125964);
EXPECT_DOUBLE_EQ(bonus[0].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(); if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_atom_ids"); lmp->input->one("reset_atom_ids");
@ -3251,18 +3360,6 @@ TEST_F(AtomStyleTest, body_nparticle)
EXPECT_EQ(body[GETIDX(6)], -1); EXPECT_EQ(body[GETIDX(6)], -1);
EXPECT_EQ(body[GETIDX(7)], 3); EXPECT_EQ(body[GETIDX(7)], 3);
EXPECT_EQ(body[GETIDX(8)], -1); 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);
EXPECT_DOUBLE_EQ(bonus[1].inertia[0], 0.23541253382609079);
EXPECT_DOUBLE_EQ(bonus[1].inertia[1], 18.948744087979005);
EXPECT_DOUBLE_EQ(bonus[1].inertia[2], 19.15175691481879);
EXPECT_DOUBLE_EQ(bonus[2].inertia[0], 0.072258416330334363);
EXPECT_DOUBLE_EQ(bonus[2].inertia[1], 13.94589575227541);
EXPECT_DOUBLE_EQ(bonus[2].inertia[2], 14.017974903242481);
EXPECT_DOUBLE_EQ(bonus[3].inertia[0], 0.23541253382609079);
EXPECT_DOUBLE_EQ(bonus[3].inertia[1], 18.948744087979005);
ASSERT_DOUBLE_EQ(bonus[3].inertia[2], 19.15175691481879);
} }
TEST_F(AtomStyleTest, bond) TEST_F(AtomStyleTest, bond)