/** {@inheritDoc} */ @Override public void setExactMass(Double exactMass) { logger.debug("Setting exact mass: ", exactMass); super.setExactMass(exactMass); }
@Test public void testGet2DCenterOfMass_IAtomContainer() { Atom atom1 = new Atom("C"); atom1.setPoint2d(new Point2d(1, 1)); atom1.setExactMass(12.0); Atom atom2 = new Atom("C"); atom2.setPoint2d(new Point2d(1, 0)); atom2.setExactMass(12.0); IAtomContainer ac = DefaultChemObjectBuilder.getInstance().newInstance(IAtomContainer.class); ac.addAtom(atom1); ac.addAtom(atom2); Point2d p = GeometryUtil.get2DCentreOfMass(ac); Assert.assertNotNull(p); Assert.assertEquals(p.x, 1.0, .1); Assert.assertEquals(p.y, 0.5, .1); }
/** * @cdk.bug 1014344 */ @Ignore("Functionality not yet implemented - exact mass can not be written/read") public void testIsotope_ExactMass() throws Exception { IAtomContainer mol = new AtomContainer(); Atom atom = new Atom("C"); atom.setExactMass(13.0); mol.addAtom(atom); IAtomContainer roundTrippedMol = CMLRoundTripTool.roundTripMolecule(convertor, mol); Assert.assertEquals(1, roundTrippedMol.getAtomCount()); IAtom roundTrippedAtom = roundTrippedMol.getAtom(0); Assert.assertNotNull(atom.getExactMass()); Assert.assertNotNull(roundTrippedAtom.getExactMass()); Assert.assertEquals(atom.getExactMass(), roundTrippedAtom.getExactMass(), 0.01); }