reaction.removeMapping(i);
int count = MappedReaction.getMappingCount(); for (int i = count; i > 0; i--) { MappedReaction.removeMapping(i);
/** * * @param reaction */ private synchronized void cleanMapping(IReaction reaction) { int count = reaction.getMappingCount(); for (int i = count; i > 0; i--) { reaction.removeMapping(i); } for (int eMol = 0; eMol < reaction.getReactantCount(); eMol++) { IAtomContainer eMolecule = reaction.getReactants().getAtomContainer(eMol); for (int eAtom = 0; eAtom < eMolecule.getAtomCount(); eAtom++) { IAtom atomEMap = reaction.getReactants().getAtomContainer(eMol).getAtom(eAtom); atomEMap.setFlag(MAPPED, false); } } for (int pMol = 0; pMol < reaction.getProductCount(); pMol++) { IAtomContainer pMolecule = reaction.getProducts().getAtomContainer(pMol); for (int pAtom = 0; pAtom < pMolecule.getAtomCount(); pAtom++) { IAtom atomPMap = reaction.getProducts().getAtomContainer(pMol).getAtom(pAtom); atomPMap.setFlag(MAPPED, false); } } }
@Test public void testRemoveMapping_int() { IReaction reaction = (IReaction) newChemObject(); IMapping mapping = reaction.getBuilder().newInstance(IMapping.class, reaction.getBuilder().newInstance(IAtom.class, "C"), reaction.getBuilder().newInstance(IAtom.class, "C")); reaction.addMapping(mapping); Assert.assertEquals(1, reaction.getMappingCount()); reaction.removeMapping(0); Assert.assertEquals(0, reaction.getMappingCount()); }