@Test public void testLabelHexanDiamide() throws StructureBuildingException { frag = fm.buildSMILES("CCCCCC", CHAIN_TYPE_VAL, "1/2/3/4/5/6"); Fragment suffixfrag1 = fm.buildSMILES("[R]N", SUFFIX_TYPE_VAL, NONE_LABELS_VAL); Fragment suffixfrag2 = fm.buildSMILES("[R]N", SUFFIX_TYPE_VAL, NONE_LABELS_VAL); List<Fragment> suffixes = new ArrayList<Fragment>(); suffixes.add(suffixfrag1); suffixes.add(suffixfrag2); FragmentTools.assignElementLocants(frag, suffixes); fm.incorporateFragment(suffixfrag1, frag); fm.incorporateFragment(suffixfrag2, frag); assertEquals("Can find locant N in frag: ID = 8", 8, frag.getIDFromLocant("N")); assertEquals("Can find locant N' in frag: ID = 10", 10, frag.getIDFromLocant("N'")); }
int getIDFromLocant(String locant) { Atom a = getAtomByLocant(locant); if (a != null){ return a.getID(); } return 0; }
Fragment implements Iterable<Atom> { int getIDFromLocant(String locant) { Atom a = getAtomByLocant(locant); if (a != null){ return a.getID(); } return 0; } }
Fragment implements Iterable<Atom> { int getIDFromLocant(String locant) { Atom a = getAtomByLocant(locant); if (a != null){ return a.getID(); } return 0; } Fragment(Element tokenEl);   Fragment(String type); }
Fragment implements Iterable<Atom> { int getIDFromLocant(String locant) { Atom a = getAtomByLocant(locant); if (a != null){ return a.getID(); } return 0; } Fragment(Element tokenEl);   Fragment(String type); @Override Iterator<Atom> iterator(); }
Fragment implements Iterable<Atom> { int getIDFromLocant(String locant) { Atom a = getAtomByLocant(locant); if (a != null){ return a.getID(); } return 0; } Fragment(Element tokenEl);   Fragment(String type); @Override Iterator<Atom> iterator();  }