@Override public IAtomContainer shallowCopy() { return new AtomContainer2(this); }
@Override public IAtomContainer shallowCopy() { return new AtomContainer2(this); }
/** * {@inheritDoc} */ @Override public IAtomContainer newAtomContainer() { if (CDK_LEGACY_AC) return new AtomContainer(); else return new AtomContainer2(); } }
@Override public IChemObject newTestObject() { return new AtomContainer2(); } });
/** * {@inheritDoc} */ @Override public IAtomContainer newAtomContainer() { if (CDK_LEGACY_AC) return new AtomContainer(); else return new AtomContainer2(); } }
@Test public void testAtomContainer_int_int_int_int() { // create an empty container with predefined // array lengths IAtomContainer ac = new AtomContainer2(5, 6, 1, 2); Assert.assertEquals(0, ac.getAtomCount()); Assert.assertEquals(0, ac.getElectronContainerCount()); // test whether the ElectronContainer is correctly initialized IAtom a1 = ac.getBuilder().newInstance(IAtom.class, "C"); IAtom a2 = ac.getBuilder().newInstance(IAtom.class, "C"); ac.addAtom(a1); ac.addAtom(a2); ac.addBond(ac.getBuilder().newInstance(IBond.class, a1, a2, IBond.Order.DOUBLE)); ac.addLonePair(ac.getBuilder().newInstance(ILonePair.class, ac.getBuilder().newInstance(IAtom.class, "N"))); }
@Test public void testAtomContainer() { // create an empty container with in the constructor defined array lengths IAtomContainer container = new AtomContainer2(); Assert.assertEquals(0, container.getAtomCount()); Assert.assertEquals(0, container.getBondCount()); // test whether the ElectronContainer is correctly initialized IAtom a1 = container.getBuilder().newInstance(IAtom.class, "C"); IAtom a2 = container.getBuilder().newInstance(IAtom.class, "C"); container.addAtom(a1); container.addAtom(a2); container.addBond(container.getBuilder().newInstance(IBond.class, a1, a2, IBond.Order.DOUBLE)); container.addLonePair(container.getBuilder().newInstance(ILonePair.class, container.getBuilder().newInstance(IAtom.class, "N"))); }