/**
* @param modifications a set of {@link ProteinModification}s.
* @param residues
* @param ligands
* @param saveTo save result to
* @return map from component to list of corresponding residues in the chain.
*/
private void addModificationGroups(
final Set<ProteinModification> modifications,
final List<Group> residues,
final List<Group> ligands,
final Map<Component, Set<Group>> saveTo) {
if (residues == null || ligands == null || modifications == null) {
throw new IllegalArgumentException("Null argument(s).");
}
Map<Component, Set<Component>> mapSingleMultiComps = new HashMap<Component, Set<Component>>();
for (ProteinModification mod : modifications) {
ModificationCondition condition = mod.getCondition();
for (Component comp : condition.getComponents()) {
for (String pdbccId : comp.getPdbccIds()) {
Component single =
Component.of(Collections.singleton(pdbccId), comp.isNTerminal(), comp.isCTerminal());
Set<Component> mult = mapSingleMultiComps.get(single);
if (mult == null) {
mult = new HashSet<Component>();
mapSingleMultiComps.put(single, mult);
}
mult.add(comp);
}
}
}
{
// ligands
Set<Component> ligandsWildCard = mapSingleMultiComps.get(Component.of("*"));
for (Group group : ligands) {
String pdbccId = group.getPDBName().trim();
Set<Component> comps = mapSingleMultiComps.get(Component.of(pdbccId));
for (Component comp : unionComponentSet(ligandsWildCard, comps)) {
Set<Group> gs = saveTo.get(comp);
if (gs == null) {
gs = new LinkedHashSet<Group>();
saveTo.put(comp, gs);
}
gs.add(group);
}
}
}
{
// residues
if (residues.isEmpty()) {
return;
}
Set<Component> residuesWildCard = mapSingleMultiComps.get(Component.of("*"));
// for all residues
for (Group group : residues) {
String pdbccId = group.getPDBName().trim();
Set<Component> comps = mapSingleMultiComps.get(Component.of(pdbccId));
for (Component comp : unionComponentSet(residuesWildCard, comps)) {
Set<Group> gs = saveTo.get(comp);
if (gs == null) {
gs = new LinkedHashSet<Group>();
saveTo.put(comp, gs);
}
gs.add(group);
}
}
// for N-terminal
int nRes = residues.size();
int iRes = 0;
Group res;
do {
// for all ligands on N terminal and the first residue
res = residues.get(iRes++);
Set<Component> nTermWildCard = mapSingleMultiComps.get(Component.of("*", true, false));
Set<Component> comps = mapSingleMultiComps.get(Component.of(res.getPDBName(), true, false));
for (Component comp : unionComponentSet(nTermWildCard, comps)) {
Set<Group> gs = saveTo.get(comp);
if (gs == null) {
gs = new LinkedHashSet<Group>();
saveTo.put(comp, gs);
}
gs.add(res);
}
} while (iRes < nRes && ligands.contains(res));
// for C-terminal
iRes = residues.size() - 1;
do {
// for all ligands on C terminal and the last residue
res = residues.get(iRes--);
Set<Component> cTermWildCard = mapSingleMultiComps.get(Component.of("*", false, true));
Set<Component> comps = mapSingleMultiComps.get(Component.of(res.getPDBName(), false, true));
for (Component comp : unionComponentSet(cTermWildCard, comps)) {
Set<Group> gs = saveTo.get(comp);
if (gs == null) {
gs = new LinkedHashSet<Group>();
saveTo.put(comp, gs);
}
gs.add(res);
}
} while (iRes >= 0 && ligands.contains(res));
}
}
/**
* Identify a set of modifications in a a list of chains.
*
* @param chains query {@link Chain}s.
* @param potentialModifications query {@link ProteinModification}s.
*/
public void identify(
final List<Chain> chains, final Set<ProteinModification> potentialModifications) {
if (chains == null) {
throw new IllegalArgumentException("Null structure.");
}
if (potentialModifications == null) {
throw new IllegalArgumentException("Null potentialModifications.");
}
reset();
if (potentialModifications.isEmpty()) {
return;
}
Map<String, Chain> mapChainIdChain = new HashMap<String, Chain>(chains.size());
residues = new ArrayList<Group>();
List<Group> ligands = new ArrayList<Group>();
Map<Component, Set<Group>> mapCompGroups = new HashMap<Component, Set<Group>>();
for (Chain chain : chains) {
mapChainIdChain.put(chain.getChainID(), chain);
List<Group> ress = StructureUtil.getAminoAcids(chain);
// List<Group> ligs = chain.getAtomLigands();
List<Group> ligs = StructureTools.filterLigands(chain.getAtomGroups());
residues.addAll(ress);
residues.removeAll(ligs);
ligands.addAll(ligs);
addModificationGroups(potentialModifications, ress, ligs, mapCompGroups);
}
if (residues.isEmpty()) {
String pdbId = "?";
if (chains.size() > 0) {
Structure struc = chains.get(0).getParent();
if (struc != null) pdbId = struc.getPDBCode();
}
logger.warn(
"No amino acids found for {}. Either you did not parse the PDB file with alignSEQRES records, or this record does not contain any amino acids.",
pdbId);
}
List<ModifiedCompound> modComps = new ArrayList<ModifiedCompound>();
for (ProteinModification mod : potentialModifications) {
ModificationCondition condition = mod.getCondition();
List<Component> components = condition.getComponents();
if (!mapCompGroups.keySet().containsAll(components)) {
// not all components exist for this mod.
continue;
}
int sizeComps = components.size();
if (sizeComps == 1) {
processCrosslink1(mapCompGroups, modComps, mod, components);
} else {
processMultiCrosslink(mapCompGroups, modComps, mod, condition);
}
}
if (recordAdditionalAttachments) {
// identify additional groups that are not directly attached to amino acids.
for (ModifiedCompound mc : modComps) {
identifyAdditionalAttachments(mc, ligands, mapChainIdChain);
}
}
mergeModComps(modComps);
identifiedModifiedCompounds.addAll(modComps);
// record unidentifiable linkage
if (recordUnidentifiableModifiedCompounds) {
recordUnidentifiableAtomLinkages(modComps, ligands);
recordUnidentifiableModifiedResidues(modComps);
}
}