Unverified Commit 780fb5b3 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

add test function to validate updated topology data after reset_atom_ids

parent 1fb1a5f4

unittest/commands/test_reset_ids.cpp

+192 −0
Original line number Diff line number Diff line
@@ -466,6 +466,198 @@ TEST_F(ResetIDsTest, DeleteAdd) 
    ASSERT_EQ(molid[GETIDX(27)], 27);

}



TEST_F(ResetIDsTest, TopologyData)

{

    if (lmp->atom->natoms == 0) GTEST_SKIP();



    // delete two water molecules

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

    lmp->input->one("group allwater molecule 3:6");

    lmp->input->one("group twowater molecule 4:6:2");

    lmp->input->one("group nowater subtract all allwater");

    lmp->input->one("delete_atoms group twowater compress no bond yes mol yes");

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

    ASSERT_EQ(lmp->atom->natoms, 23);

    ASSERT_EQ(lmp->atom->map_tag_max, 26);



    auto num_bond       = lmp->atom->num_bond;

    auto num_angle      = lmp->atom->num_angle;

    auto num_dihedral   = lmp->atom->num_dihedral;

    auto num_improper   = lmp->atom->num_improper;

    auto bond_atom      = lmp->atom->bond_atom;

    auto angle_atom1    = lmp->atom->angle_atom1;

    auto angle_atom2    = lmp->atom->angle_atom2;

    auto angle_atom3    = lmp->atom->angle_atom3;

    ASSERT_EQ(num_bond[GETIDX(1)],2);

    ASSERT_EQ(bond_atom[GETIDX(1)][0],2);

    ASSERT_EQ(bond_atom[GETIDX(1)][1],3);

    ASSERT_EQ(num_bond[GETIDX(2)],0);

    ASSERT_EQ(num_bond[GETIDX(3)],3);

    ASSERT_EQ(bond_atom[GETIDX(3)][0],4);

    ASSERT_EQ(bond_atom[GETIDX(3)][1],5);

    ASSERT_EQ(bond_atom[GETIDX(3)][2],6);

    ASSERT_EQ(num_bond[GETIDX(4)],0);

    ASSERT_EQ(num_bond[GETIDX(5)],0);

    ASSERT_EQ(num_bond[GETIDX(6)],2);

    ASSERT_EQ(bond_atom[GETIDX(6)][0],8);

    ASSERT_EQ(bond_atom[GETIDX(6)][1],7);

    ASSERT_EQ(num_bond[GETIDX(7)],0);

    ASSERT_EQ(num_bond[GETIDX(8)],2);

    ASSERT_EQ(bond_atom[GETIDX(8)][0],9);

    ASSERT_EQ(bond_atom[GETIDX(8)][1],10);

    ASSERT_EQ(num_bond[GETIDX(9)],0);

    ASSERT_EQ(num_bond[GETIDX(10)],3);

    ASSERT_EQ(bond_atom[GETIDX(10)][0],11);

    ASSERT_EQ(bond_atom[GETIDX(10)][1],12);

    ASSERT_EQ(bond_atom[GETIDX(10)][2],16);

    ASSERT_EQ(num_bond[GETIDX(11)],0);

    ASSERT_EQ(num_bond[GETIDX(12)],3);

    ASSERT_EQ(bond_atom[GETIDX(12)][0],13);

    ASSERT_EQ(bond_atom[GETIDX(12)][1],14);

    ASSERT_EQ(bond_atom[GETIDX(12)][2],15);

    ASSERT_EQ(num_bond[GETIDX(13)],0);

    ASSERT_EQ(num_bond[GETIDX(14)],0);

    ASSERT_EQ(num_bond[GETIDX(15)],0);

    ASSERT_EQ(num_bond[GETIDX(16)],1);

    ASSERT_EQ(bond_atom[GETIDX(16)][0],17);

    ASSERT_EQ(num_bond[GETIDX(17)],0);

    ASSERT_EQ(num_bond[GETIDX(18)],2);

    ASSERT_EQ(bond_atom[GETIDX(18)][0],19);

    ASSERT_EQ(bond_atom[GETIDX(18)][1],20);

    ASSERT_EQ(num_bond[GETIDX(19)],0);

    ASSERT_EQ(num_bond[GETIDX(20)],0);

    ASSERT_EQ(num_bond[GETIDX(24)],2);

    ASSERT_EQ(bond_atom[GETIDX(24)][0],25);

    ASSERT_EQ(bond_atom[GETIDX(24)][1],26);

    ASSERT_EQ(num_bond[GETIDX(25)],0);

    ASSERT_EQ(num_bond[GETIDX(26)],0);



    ASSERT_EQ(num_angle[GETIDX(1)],1);

    ASSERT_EQ(angle_atom1[GETIDX(1)][0],2);

    ASSERT_EQ(angle_atom2[GETIDX(1)][0],1);

    ASSERT_EQ(angle_atom3[GETIDX(1)][0],3);

    ASSERT_EQ(num_angle[GETIDX(2)],0);

    ASSERT_EQ(num_angle[GETIDX(3)],6);

    ASSERT_EQ(angle_atom1[GETIDX(3)][0],1);

    ASSERT_EQ(angle_atom2[GETIDX(3)][0],3);

    ASSERT_EQ(angle_atom3[GETIDX(3)][0],5);

    ASSERT_EQ(angle_atom1[GETIDX(3)][1],1);

    ASSERT_EQ(angle_atom2[GETIDX(3)][1],3);

    ASSERT_EQ(angle_atom3[GETIDX(3)][1],4);

    ASSERT_EQ(angle_atom1[GETIDX(3)][2],1);

    ASSERT_EQ(angle_atom2[GETIDX(3)][2],3);

    ASSERT_EQ(angle_atom3[GETIDX(3)][2],6);

    ASSERT_EQ(angle_atom1[GETIDX(3)][3],4);

    ASSERT_EQ(angle_atom2[GETIDX(3)][3],3);

    ASSERT_EQ(angle_atom3[GETIDX(3)][3],5);

    ASSERT_EQ(angle_atom1[GETIDX(3)][4],5);

    ASSERT_EQ(angle_atom2[GETIDX(3)][4],3);

    ASSERT_EQ(angle_atom3[GETIDX(3)][4],6);

    ASSERT_EQ(num_angle[GETIDX(18)],1);

    ASSERT_EQ(angle_atom1[GETIDX(18)][0],19);

    ASSERT_EQ(angle_atom2[GETIDX(18)][0],18);

    ASSERT_EQ(angle_atom3[GETIDX(18)][0],20);

    ASSERT_EQ(num_angle[GETIDX(24)],1);

    ASSERT_EQ(angle_atom1[GETIDX(24)][0],25);

    ASSERT_EQ(angle_atom2[GETIDX(24)][0],24);

    ASSERT_EQ(angle_atom3[GETIDX(24)][0],26);



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

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

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



    num_bond       = lmp->atom->num_bond;

    num_angle      = lmp->atom->num_angle;

    num_dihedral   = lmp->atom->num_dihedral;

    num_improper   = lmp->atom->num_improper;

    bond_atom      = lmp->atom->bond_atom;

    angle_atom1    = lmp->atom->angle_atom1;

    angle_atom2    = lmp->atom->angle_atom2;

    angle_atom3    = lmp->atom->angle_atom3;

    ASSERT_EQ(num_bond[GETIDX(1)],2);

    ASSERT_EQ(bond_atom[GETIDX(1)][0],3);

    ASSERT_EQ(bond_atom[GETIDX(1)][1],2);

    ASSERT_EQ(num_bond[GETIDX(2)],0);

    ASSERT_EQ(num_bond[GETIDX(3)],2);

    ASSERT_EQ(bond_atom[GETIDX(3)][0],16);

    ASSERT_EQ(bond_atom[GETIDX(3)][1],5);

    ASSERT_EQ(num_bond[GETIDX(4)],0);

    ASSERT_EQ(num_bond[GETIDX(5)],3);

    ASSERT_EQ(bond_atom[GETIDX(5)][0],4);

    ASSERT_EQ(bond_atom[GETIDX(5)][1],8);

    ASSERT_EQ(bond_atom[GETIDX(5)][2],18);

    ASSERT_EQ(num_bond[GETIDX(6)],0);

    ASSERT_EQ(num_bond[GETIDX(7)],0);

    ASSERT_EQ(num_bond[GETIDX(8)],3);

    ASSERT_EQ(bond_atom[GETIDX(8)][0],9);

    ASSERT_EQ(bond_atom[GETIDX(8)][1],6);

    ASSERT_EQ(bond_atom[GETIDX(8)][2],7);

    ASSERT_EQ(num_bond[GETIDX(9)],0);

    ASSERT_EQ(num_bond[GETIDX(10)],0);

    ASSERT_EQ(num_bond[GETIDX(11)],3);

    ASSERT_EQ(bond_atom[GETIDX(11)][0],10);

    ASSERT_EQ(bond_atom[GETIDX(11)][1],19);

    ASSERT_EQ(bond_atom[GETIDX(11)][2],1);

    ASSERT_EQ(num_bond[GETIDX(12)],0);

    ASSERT_EQ(num_bond[GETIDX(13)],0);

    ASSERT_EQ(num_bond[GETIDX(14)],2);

    ASSERT_EQ(bond_atom[GETIDX(14)][0],13);

    ASSERT_EQ(bond_atom[GETIDX(14)][1],15);

    ASSERT_EQ(num_bond[GETIDX(15)],0);

    ASSERT_EQ(num_bond[GETIDX(16)],0);

    ASSERT_EQ(num_bond[GETIDX(17)],0);

    ASSERT_EQ(num_bond[GETIDX(18)],1);

    ASSERT_EQ(bond_atom[GETIDX(18)][0],17);

    ASSERT_EQ(num_bond[GETIDX(19)],0);

    ASSERT_EQ(num_bond[GETIDX(20)],2);

    ASSERT_EQ(bond_atom[GETIDX(20)][0],12);

    ASSERT_EQ(bond_atom[GETIDX(20)][1],11);

    ASSERT_EQ(num_bond[GETIDX(21)],0);

    ASSERT_EQ(num_bond[GETIDX(22)],2);

    ASSERT_EQ(bond_atom[GETIDX(22)][0],21);

    ASSERT_EQ(bond_atom[GETIDX(22)][1],23);

    ASSERT_EQ(num_bond[GETIDX(23)],0);



    ASSERT_EQ(num_angle[GETIDX(1)],3);

    ASSERT_EQ(angle_atom1[GETIDX(1)][0],11);

    ASSERT_EQ(angle_atom2[GETIDX(1)][0],1);

    ASSERT_EQ(angle_atom3[GETIDX(1)][0],2);

    ASSERT_EQ(angle_atom1[GETIDX(1)][1],11);

    ASSERT_EQ(angle_atom2[GETIDX(1)][1],1);

    ASSERT_EQ(angle_atom3[GETIDX(1)][1],3);

    ASSERT_EQ(angle_atom1[GETIDX(1)][2],2);

    ASSERT_EQ(angle_atom2[GETIDX(1)][2],1);

    ASSERT_EQ(angle_atom3[GETIDX(1)][2],3);

    ASSERT_EQ(num_angle[GETIDX(2)],0);

    ASSERT_EQ(num_angle[GETIDX(5)],6);

    ASSERT_EQ(angle_atom1[GETIDX(5)][0],3);

    ASSERT_EQ(angle_atom2[GETIDX(5)][0],5);

    ASSERT_EQ(angle_atom3[GETIDX(5)][0],4);

    ASSERT_EQ(angle_atom1[GETIDX(5)][1],3);

    ASSERT_EQ(angle_atom2[GETIDX(5)][1],5);

    ASSERT_EQ(angle_atom3[GETIDX(5)][1],18);

    ASSERT_EQ(angle_atom1[GETIDX(5)][2],4);

    ASSERT_EQ(angle_atom2[GETIDX(5)][2],5);

    ASSERT_EQ(angle_atom3[GETIDX(5)][2],8);

    ASSERT_EQ(angle_atom1[GETIDX(5)][3],8);

    ASSERT_EQ(angle_atom2[GETIDX(5)][3],5);

    ASSERT_EQ(angle_atom3[GETIDX(5)][3],18);

    ASSERT_EQ(angle_atom1[GETIDX(5)][4],3);

    ASSERT_EQ(angle_atom2[GETIDX(5)][4],5);

    ASSERT_EQ(angle_atom3[GETIDX(5)][4],8);

    ASSERT_EQ(angle_atom1[GETIDX(5)][5],4);

    ASSERT_EQ(angle_atom2[GETIDX(5)][5],5);

    ASSERT_EQ(angle_atom3[GETIDX(5)][5],18);

    ASSERT_EQ(num_angle[GETIDX(20)],1);

    ASSERT_EQ(angle_atom1[GETIDX(20)][0],12);

    ASSERT_EQ(angle_atom2[GETIDX(20)][0],20);

    ASSERT_EQ(angle_atom3[GETIDX(20)][0],11);

    ASSERT_EQ(num_angle[GETIDX(22)],1);

    ASSERT_EQ(angle_atom1[GETIDX(22)][0],21);

    ASSERT_EQ(angle_atom2[GETIDX(22)][0],22);

    ASSERT_EQ(angle_atom3[GETIDX(22)][0],23);

}



TEST_F(ResetIDsTest, DeathTests)

{

    TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", lmp->input->one("reset_mol_ids"););

CRA Git | Maintained and supported by SUSTech CRA and CCSE