/**
* Takes a potentially non-sequential alignment and guesses a sequential version of it. Residues
* from each structure are sorted sequentially and then compared directly.
*
* <p>The results of this method are consistent with what one might expect from an identity
* function, and are therefore useful with {@link #getSymmetryOrder(Map, Map identity, int,
* float)}.
*
* <ul>
* <li>Perfect self-alignments will have the same pre-image and image, so will map X->X
* <li>Gaps and alignment errors will cause errors in the resulting map, but only locally.
* Errors do not propagate through the whole alignment.
* </ul>
*
* <h4>Example:</h4>
*
* A non sequential alignment, represented schematically as
*
* <pre>
* 12456789
* 78912345</pre>
*
* would result in a map
*
* <pre>
* 12456789
* 12345789</pre>
*
* @param alignment The non-sequential input alignment
* @param inverseAlignment If false, map from structure1 to structure2. If true, generate the
* inverse of that map.
* @return A mapping from sequential residues of one protein to those of the other
* @throws IllegalArgumentException if the input alignment is not one-to-one.
*/
public static Map<Integer, Integer> guessSequentialAlignment(
Map<Integer, Integer> alignment, boolean inverseAlignment) {
Map<Integer, Integer> identity = new HashMap<Integer, Integer>();
SortedSet<Integer> aligned1 = new TreeSet<Integer>();
SortedSet<Integer> aligned2 = new TreeSet<Integer>();
for (Entry<Integer, Integer> pair : alignment.entrySet()) {
aligned1.add(pair.getKey());
if (!aligned2.add(pair.getValue()))
throw new IllegalArgumentException(
"Alignment is not one-to-one for residue "
+ pair.getValue()
+ " of the second structure.");
}
Iterator<Integer> it1 = aligned1.iterator();
Iterator<Integer> it2 = aligned2.iterator();
while (it1.hasNext()) {
if (inverseAlignment) { // 2->1
identity.put(it2.next(), it1.next());
} else { // 1->2
identity.put(it1.next(), it2.next());
}
}
return identity;
}
/** Merge identified modified compounds if linked. */
private void mergeModComps(List<ModifiedCompound> modComps) {
TreeSet<Integer> remove = new TreeSet<Integer>();
int n = modComps.size();
for (int icurr = 1; icurr < n; icurr++) {
ModifiedCompound curr = modComps.get(icurr);
String id = curr.getModification().getId();
if (ProteinModificationRegistry.getById(id).getCategory() != ModificationCategory.UNDEFINED)
continue;
// find linked compounds that before curr
// List<Integer> merging = new ArrayList<Integer>();
int ipre = 0;
for (; ipre < icurr; ipre++) {
if (remove.contains(ipre)) continue;
ModifiedCompound pre = modComps.get(ipre);
if (!Collections.disjoint(pre.getGroups(false), curr.getGroups(false))) {
break;
}
}
if (ipre < icurr) {
ModifiedCompound mcKeep = modComps.get(ipre);
// merge modifications of the same type
if (mcKeep.getModification().getId().equals(id)) {
// merging the current one to the previous one
mcKeep.addAtomLinkages(curr.getAtomLinkages());
remove.add(icurr);
}
}
}
Iterator<Integer> it = remove.descendingIterator();
while (it.hasNext()) {
modComps.remove(it.next().intValue());
}
}