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add tests for deleted bonds and angles to bond/angle tests suites

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This commit is contained in:
Axel Kohlmeyer
2020-07-12 15:48:21 -04:00
parent 60f078a8f9
commit 8f95b4a5d9
1 changed files with 143 additions and 17 deletions
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160
unittest/formats/test_atom_styles.cpp
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@ -2357,6 +2357,11 @@ TEST_F(AtomStyleTest, bond)
ASSERT_NE(lmp->atom->mass, nullptr); ASSERT_NE(lmp->atom->mass, nullptr);
ASSERT_NE(lmp->atom->mass_setflag, 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;
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("write_data test_atom_styles.data nocoeff"); lmp->input->one("write_data test_atom_styles.data nocoeff");
lmp->input->one("clear"); lmp->input->one("clear");
@ -2446,10 +2451,11 @@ TEST_F(AtomStyleTest, bond)
ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 6); ASSERT_EQ(lmp->atom->map_tag_max, 6);
auto x = lmp->atom->x; auto x = lmp->atom->x;
auto v = lmp->atom->v; auto v = lmp->atom->v;
auto type = lmp->atom->type; auto type = lmp->atom->type;
num_bond = lmp->atom->num_bond; num_bond = lmp->atom->num_bond;
bond_type = lmp->atom->bond_type;
bond_atom = lmp->atom->bond_atom; bond_atom = lmp->atom->bond_atom;
ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
@ -2500,12 +2506,21 @@ TEST_F(AtomStyleTest, bond)
ASSERT_EQ(num_bond[GETIDX(4)], 0); ASSERT_EQ(num_bond[GETIDX(4)], 0);
ASSERT_EQ(num_bond[GETIDX(5)], 1); ASSERT_EQ(num_bond[GETIDX(5)], 1);
ASSERT_EQ(num_bond[GETIDX(6)], 0); 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)][0], 5);
ASSERT_EQ(bond_atom[GETIDX(1)][1], 3); ASSERT_EQ(bond_atom[GETIDX(1)][1], 3);
ASSERT_EQ(bond_atom[GETIDX(3)][0], 5); ASSERT_EQ(bond_atom[GETIDX(3)][0], 5);
ASSERT_EQ(bond_atom[GETIDX(3)][1], 6); ASSERT_EQ(bond_atom[GETIDX(3)][1], 6);
ASSERT_EQ(bond_atom[GETIDX(5)][0], 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;
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("pair_coeff * *"); lmp->input->one("pair_coeff * *");
lmp->input->one("group two id 2:4:2"); lmp->input->one("group two id 2:4:2");
@ -2527,7 +2542,10 @@ TEST_F(AtomStyleTest, bond)
ASSERT_EQ(lmp->atom->tag_consecutive(), 0); ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
ASSERT_EQ(lmp->atom->map_tag_max, 12); ASSERT_EQ(lmp->atom->map_tag_max, 12);
type = lmp->atom->type; 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(1)], 1);
ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(3)], 2);
ASSERT_EQ(type[GETIDX(5)], 3); ASSERT_EQ(type[GETIDX(5)], 3);
@ -2536,8 +2554,37 @@ TEST_F(AtomStyleTest, bond)
ASSERT_EQ(type[GETIDX(9)], 2); ASSERT_EQ(type[GETIDX(9)], 2);
ASSERT_EQ(type[GETIDX(11)], 3); ASSERT_EQ(type[GETIDX(11)], 3);
ASSERT_EQ(type[GETIDX(12)], 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);
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("delete_bonds all bond 2");
lmp->input->one("reset_atom_ids"); lmp->input->one("reset_atom_ids");
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
@ -2552,6 +2599,35 @@ TEST_F(AtomStyleTest, bond)
ASSERT_EQ(type[GETIDX(6)], 3); ASSERT_EQ(type[GETIDX(6)], 3);
ASSERT_EQ(type[GETIDX(7)], 2); ASSERT_EQ(type[GETIDX(7)], 2);
ASSERT_EQ(type[GETIDX(8)], 3); 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) TEST_F(AtomStyleTest, angle)
@ -2751,7 +2827,7 @@ TEST_F(AtomStyleTest, angle)
ASSERT_EQ(lmp->atom->map_tag_max, -1); ASSERT_EQ(lmp->atom->map_tag_max, -1);
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("create_box 3 box bond/types 2 angle/types 1 " lmp->input->one("create_box 3 box bond/types 2 angle/types 2 "
"extra/bond/per/atom 2 extra/angle/per/atom 1 " "extra/bond/per/atom 2 extra/angle/per/atom 1 "
"extra/special/per/atom 4"); "extra/special/per/atom 4");
lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); lmp->input->one("create_atoms 1 single -2.0 2.0 0.1");
@ -2774,7 +2850,7 @@ TEST_F(AtomStyleTest, angle)
lmp->input->one("create_bonds single/bond 2 3 6"); lmp->input->one("create_bonds single/bond 2 3 6");
lmp->input->one("create_bonds single/bond 2 5 6"); lmp->input->one("create_bonds single/bond 2 5 6");
lmp->input->one("create_bonds single/angle 1 1 3 5"); lmp->input->one("create_bonds single/angle 1 1 3 5");
lmp->input->one("create_bonds single/angle 1 3 5 6"); lmp->input->one("create_bonds single/angle 2 3 5 6");
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle")); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle"));
ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_NE(lmp->atom->avec, nullptr);
@ -2782,7 +2858,7 @@ TEST_F(AtomStyleTest, angle)
ASSERT_EQ(lmp->atom->nbonds, 5); ASSERT_EQ(lmp->atom->nbonds, 5);
ASSERT_EQ(lmp->atom->nbondtypes, 2); ASSERT_EQ(lmp->atom->nbondtypes, 2);
ASSERT_EQ(lmp->atom->nangles, 2); ASSERT_EQ(lmp->atom->nangles, 2);
ASSERT_EQ(lmp->atom->nangletypes, 1); ASSERT_EQ(lmp->atom->nangletypes, 2);
ASSERT_EQ(lmp->atom->nellipsoids, 0); ASSERT_EQ(lmp->atom->nellipsoids, 0);
ASSERT_EQ(lmp->atom->nlocal, 6); ASSERT_EQ(lmp->atom->nlocal, 6);
ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_EQ(lmp->atom->nghost, 0);
@ -2805,6 +2881,11 @@ TEST_F(AtomStyleTest, angle)
ASSERT_NE(lmp->atom->mass, nullptr); ASSERT_NE(lmp->atom->mass, nullptr);
ASSERT_NE(lmp->atom->mass_setflag, 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;
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("write_data test_atom_styles.data nocoeff"); lmp->input->one("write_data test_atom_styles.data nocoeff");
lmp->input->one("clear"); lmp->input->one("clear");
@ -2837,10 +2918,11 @@ TEST_F(AtomStyleTest, angle)
ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 6); ASSERT_EQ(lmp->atom->map_tag_max, 6);
auto num_bond = lmp->atom->num_bond; auto num_bond = lmp->atom->num_bond;
auto bond_type = lmp->atom->bond_type; auto bond_type = lmp->atom->bond_type;
auto bond_atom = lmp->atom->bond_atom; auto bond_atom = lmp->atom->bond_atom;
auto num_angle = lmp->atom->num_angle; auto num_angle = lmp->atom->num_angle;
auto angle_type = lmp->atom->angle_type;
auto angle_atom1 = lmp->atom->angle_atom1; auto angle_atom1 = lmp->atom->angle_atom1;
auto angle_atom2 = lmp->atom->angle_atom2; auto angle_atom2 = lmp->atom->angle_atom2;
auto angle_atom3 = lmp->atom->angle_atom3; auto angle_atom3 = lmp->atom->angle_atom3;
@ -2877,6 +2959,12 @@ TEST_F(AtomStyleTest, angle)
ASSERT_EQ(num_angle[GETIDX(4)], 0); ASSERT_EQ(num_angle[GETIDX(4)], 0);
ASSERT_EQ(num_angle[GETIDX(5)], 2); ASSERT_EQ(num_angle[GETIDX(5)], 2);
ASSERT_EQ(num_angle[GETIDX(6)], 1); 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_atom1[GETIDX(1)][0], 1);
ASSERT_EQ(angle_atom2[GETIDX(1)][0], 3); ASSERT_EQ(angle_atom2[GETIDX(1)][0], 3);
ASSERT_EQ(angle_atom3[GETIDX(1)][0], 5); ASSERT_EQ(angle_atom3[GETIDX(1)][0], 5);
@ -2924,11 +3012,13 @@ TEST_F(AtomStyleTest, angle)
ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 6); ASSERT_EQ(lmp->atom->map_tag_max, 6);
auto x = lmp->atom->x; auto x = lmp->atom->x;
auto v = lmp->atom->v; auto v = lmp->atom->v;
auto type = lmp->atom->type; auto type = lmp->atom->type;
num_bond = lmp->atom->num_bond; num_bond = lmp->atom->num_bond;
bond_atom = lmp->atom->bond_atom; bond_atom = lmp->atom->bond_atom;
num_angle = lmp->atom->num_angle;
angle_type = lmp->atom->angle_type;
ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0); ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
@ -2984,6 +3074,15 @@ TEST_F(AtomStyleTest, angle)
ASSERT_EQ(bond_atom[GETIDX(3)][1], 6); ASSERT_EQ(bond_atom[GETIDX(3)][1], 6);
ASSERT_EQ(bond_atom[GETIDX(5)][0], 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);
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("pair_coeff * *"); lmp->input->one("pair_coeff * *");
lmp->input->one("group two id 2:4:2"); lmp->input->one("group two id 2:4:2");
@ -3005,7 +3104,9 @@ TEST_F(AtomStyleTest, angle)
ASSERT_EQ(lmp->atom->tag_consecutive(), 0); ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
ASSERT_EQ(lmp->atom->map_tag_max, 12); ASSERT_EQ(lmp->atom->map_tag_max, 12);
type = lmp->atom->type; 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(1)], 1);
ASSERT_EQ(type[GETIDX(3)], 2); ASSERT_EQ(type[GETIDX(3)], 2);
ASSERT_EQ(type[GETIDX(5)], 3); ASSERT_EQ(type[GETIDX(5)], 3);
@ -3014,8 +3115,21 @@ TEST_F(AtomStyleTest, angle)
ASSERT_EQ(type[GETIDX(9)], 2); ASSERT_EQ(type[GETIDX(9)], 2);
ASSERT_EQ(type[GETIDX(11)], 3); ASSERT_EQ(type[GETIDX(11)], 3);
ASSERT_EQ(type[GETIDX(12)], 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);
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("delete_bonds all angle 2");
lmp->input->one("reset_atom_ids"); lmp->input->one("reset_atom_ids");
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
@ -3030,6 +3144,18 @@ TEST_F(AtomStyleTest, angle)
ASSERT_EQ(type[GETIDX(6)], 3); ASSERT_EQ(type[GETIDX(6)], 3);
ASSERT_EQ(type[GETIDX(7)], 2); ASSERT_EQ(type[GETIDX(7)], 2);
ASSERT_EQ(type[GETIDX(8)], 3); 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) TEST_F(AtomStyleTest, full_ellipsoid)