private void recordUnidentifiableModifiedResidues(List<ModifiedCompound> modComps) { Set<StructureGroup> identifiedComps = new HashSet<StructureGroup>(); for (ModifiedCompound mc : modComps) { identifiedComps.addAll(mc.getGroups(true)); } // TODO: use the ModifiedAminoAcid after Andreas add that. for (Group group : residues) { if (group.getType().equals(GroupType.HETATM)) { StructureGroup strucGroup = StructureUtil.getStructureGroup(group, true); if (!identifiedComps.contains(strucGroup)) { unidentifiableModifiedResidues.add(strucGroup); } } } }