Unverified Commit 8f95b4a5 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

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

parent 60f078a8

unittest/formats/test_atom_styles.cpp

+143 −17
Original line number Diff line number Diff line
@@ -2357,6 +2357,11 @@ TEST_F(AtomStyleTest, bond) 
    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;



    if (!verbose) ::testing::internal::CaptureStdout();

    lmp->input->one("write_data test_atom_styles.data nocoeff");

    lmp->input->one("clear");
@@ -2450,6 +2455,7 @@ TEST_F(AtomStyleTest, bond) 
    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;



    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(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;



    if (!verbose) ::testing::internal::CaptureStdout();

    lmp->input->one("pair_coeff * *");

    lmp->input->one("group two id 2:4:2");
@@ -2528,6 +2543,9 @@ TEST_F(AtomStyleTest, bond) 
    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);
@@ -2536,8 +2554,37 @@ TEST_F(AtomStyleTest, bond) 
    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);



    if (!verbose) ::testing::internal::CaptureStdout();

    lmp->input->one("delete_bonds all bond 2");

    lmp->input->one("reset_atom_ids");

    if (!verbose) ::testing::internal::GetCapturedStdout();

    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(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)
@@ -2751,7 +2827,7 @@ TEST_F(AtomStyleTest, angle) 
    ASSERT_EQ(lmp->atom->map_tag_max, -1);



    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/special/per/atom 4");

    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 5 6");

    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();

    ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle"));

    ASSERT_NE(lmp->atom->avec, nullptr);
@@ -2782,7 +2858,7 @@ TEST_F(AtomStyleTest, angle) 
    ASSERT_EQ(lmp->atom->nbonds, 5);

    ASSERT_EQ(lmp->atom->nbondtypes, 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->nlocal, 6);

    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_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();

    lmp->input->one("write_data test_atom_styles.data nocoeff");

    lmp->input->one("clear");
@@ -2841,6 +2922,7 @@ TEST_F(AtomStyleTest, angle) 
    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;
@@ -2877,6 +2959,12 @@ TEST_F(AtomStyleTest, angle) 
    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);
@@ -2929,6 +3017,8 @@ TEST_F(AtomStyleTest, angle) 
    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;



    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -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(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();

    lmp->input->one("pair_coeff * *");

    lmp->input->one("group two id 2:4:2");
@@ -3006,6 +3105,8 @@ TEST_F(AtomStyleTest, angle) 
    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);
@@ -3014,8 +3115,21 @@ TEST_F(AtomStyleTest, angle) 
    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);



    if (!verbose) ::testing::internal::CaptureStdout();

    lmp->input->one("delete_bonds all angle 2");

    lmp->input->one("reset_atom_ids");

    if (!verbose) ::testing::internal::GetCapturedStdout();

    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(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)

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