Ejemplo n.º 1
0
TEST(HydrogenToolsTest, adjustHydrogens_adjustments)
{
  for (int i = 0; i < 3; ++i) {
    HydrogenTools::Adjustment adjustment;
    std::string expectedFormula;
    switch (i) {
    case 0:
      adjustment = HydrogenTools::Add;
      expectedFormula = "C2H14";
      break;
    case 1:
      adjustment = HydrogenTools::Remove;
      expectedFormula = "C2H5";
      break;
    case 2:
      adjustment = HydrogenTools::AddAndRemove;
      expectedFormula = "C2H8";
      break;
    }

    Molecule mol;
    Atom C1 = mol.addAtom(6); // Overbond this atom
    mol.addBond(C1, mol.addAtom(1));
    mol.addBond(C1, mol.addAtom(1));
    mol.addBond(C1, mol.addAtom(1));
    mol.addBond(C1, mol.addAtom(1));
    mol.addBond(C1, mol.addAtom(1));
    mol.addBond(C1, mol.addAtom(1));
    mol.addBond(C1, mol.addAtom(1));
    mol.addBond(C1, mol.addAtom(1));
    mol.addBond(C1, mol.addAtom(1));
    mol.addBond(C1, mol.addAtom(1));
    Atom C2 = mol.addAtom(6); // Underbond this atom
    mol.addBond(C2, mol.addAtom(1));

    EXPECT_EQ(std::string("C2H11"), mol.formula());
    HydrogenTools::adjustHydrogens(mol, adjustment);
    EXPECT_EQ(expectedFormula, mol.formula());
  }
}
Ejemplo n.º 2
0
TEST(HydrogenToolsTest, adjustHydrogens_C2H4O)
{
  Molecule mol;
  Atom C1 = mol.addAtom(6);
  Atom C2 = mol.addAtom(6);
  Atom O1 = mol.addAtom(8);
  mol.addBond(C1, C2, 1);
  mol.addBond(C2, O1, 2);

  HydrogenTools::adjustHydrogens(mol);
  EXPECT_EQ(7, mol.atomCount());
  EXPECT_EQ(6, mol.bondCount());
  EXPECT_EQ(std::string("C2H4O"), mol.formula());
}
Ejemplo n.º 3
0
TEST(HydrogenToolsTest, adjustHydrogens_C3H8)
{
  Molecule mol;
  Atom C1 = mol.addAtom(6);
  Atom C2 = mol.addAtom(6);
  Atom C3 = mol.addAtom(6);
  mol.addBond(C1, C2, 1);
  mol.addBond(C2, C3, 1);

  HydrogenTools::adjustHydrogens(mol);
  EXPECT_EQ(11, mol.atomCount());
  EXPECT_EQ(10, mol.bondCount());
  EXPECT_EQ(std::string("C3H8"), mol.formula());
}
Ejemplo n.º 4
0
TEST(HydrogenToolsTest, removeAllHydrogens)
{
  Molecule mol;
  mol.addAtom(1);
  HydrogenTools::removeAllHydrogens(mol);
  EXPECT_EQ(mol.atomCount(), 0);

  Atom C1 = mol.addAtom(6);
  Atom C2 = mol.addAtom(6);
  Atom C3 = mol.addAtom(6);

  mol.addBond(C1, C2, 1);
  mol.addBond(C2, C3, 1);

  Atom H = mol.addAtom(1);
  mol.addBond(C1, H);
  H = mol.addAtom(1);
  mol.addBond(C1, H);
  H = mol.addAtom(1);
  mol.addBond(C1, H);

  H = mol.addAtom(1);
  mol.addBond(C2, H);
  H = mol.addAtom(1);
  mol.addBond(C2, H);

  H = mol.addAtom(1);
  mol.addBond(C3, H);
  H = mol.addAtom(1);
  mol.addBond(C3, H);
  H = mol.addAtom(1);
  mol.addBond(C3, H);

  HydrogenTools::removeAllHydrogens(mol);
  EXPECT_EQ(std::string("C3"), mol.formula());
}