Exemplo n.º 1
0
 @Test
 public void testBondMutation() {
   Fragment frag = new Fragment(mock(Element.class));
   Atom a1 = new Atom(1, ChemEl.C, frag);
   Atom a2 = new Atom(2, ChemEl.C, frag);
   Atom a3 = new Atom(3, ChemEl.C, frag);
   Atom a4 = new Atom(4, ChemEl.C, frag);
   frag.addAtom(a1);
   frag.addAtom(a2);
   frag.addAtom(a3);
   frag.addAtom(a4);
   Bond bond = new Bond(a2, a3, 1);
   bond.setOrder(2);
   assertEquals("Order = 2", 2, bond.getOrder());
   BondStereo bondStereo = new BondStereo(new Atom[] {a1, a2, a3, a4}, BondStereoValue.TRANS);
   bond.setBondStereo(bondStereo);
   assertEquals(bondStereo, bond.getBondStereo());
   bond.setSmilesStereochemistry(SMILES_BOND_DIRECTION.LSLASH);
   assertEquals(SMILES_BOND_DIRECTION.LSLASH, bond.getSmilesStereochemistry());
 }
Exemplo n.º 2
0
 @Test
 public void testBond() {
   Fragment frag = new Fragment(mock(Element.class));
   Atom a1 = new Atom(1, ChemEl.C, frag);
   Atom a2 = new Atom(2, ChemEl.C, frag);
   frag.addAtom(a1);
   frag.addAtom(a2);
   Bond bond = new Bond(a1, a2, 1);
   assertNotNull("Got bond", bond);
   assertEquals("From = 1", 1, bond.getFrom());
   assertEquals("To = 2", 2, bond.getTo());
   assertEquals("Order = 1", 1, bond.getOrder());
   assertEquals(a1, bond.getFromAtom());
   assertEquals(a2, bond.getToAtom());
   assertEquals(a2, bond.getOtherAtom(a1));
   assertEquals(a1, bond.getOtherAtom(a2));
   assertEquals(null, bond.getBondStereo());
   assertEquals(null, bond.getSmilesStereochemistry());
 }