@Test
public void testConfigureUnsetProperties() {
IAtom atom = new NNAtom(Elements.CARBON);
IAtomType atomType = new NNAtomType(Elements.CARBON);
atomType.setExactMass(12.0);
AtomTypeManipulator.configureUnsetProperties(atom, atomType);
Assert.assertEquals(12.0, atom.getExactMass(), 0.1);
}
@Test
public void testIsotopicMass() throws Exception {
String cmlString =
"<molecule><atomArray><atom id='a1' elementType=\"C\"><scalar dataType=\"xsd:float\" dictRef=\"cdk:isotopicMass\">12.0</scalar></atom></atomArray></molecule>";
IChemFile chemFile = parseCMLString(cmlString);
IMolecule mol = checkForSingleMoleculeFile(chemFile);
Assert.assertEquals(1, mol.getAtomCount());
IAtom atom = mol.getAtom(0);
Assert.assertEquals("C", atom.getSymbol());
Assert.assertEquals(12.0, atom.getExactMass().doubleValue(), 0.01);
}
