/**
* Fundamentally, an alignment is just a list of aligned residues in each protein. This method
* converts two lists of ResidueNumbers into an AFPChain.
*
* <p>Parameters are filled with defaults (often null) or sometimes calculated.
*
* <p>For a way to modify the alignment of an existing AFPChain, see {@link
* AlignmentTools#replaceOptAln(AFPChain, Atom[], Atom[], Map)}
*
* @param ca1 CA atoms of the first protein
* @param ca2 CA atoms of the second protein
* @param aligned1 A list of aligned residues from the first protein
* @param aligned2 A list of aligned residues from the second protein. Must be the same length as
* aligned1.
* @return An AFPChain representing the alignment. Many properties may be null or another default.
* @throws StructureException if an error occured during superposition
* @throws IllegalArgumentException if aligned1 and aligned2 have different lengths
* @see AlignmentTools#replaceOptAln(AFPChain, Atom[], Atom[], Map)
*/
public static AFPChain createAFPChain(
Atom[] ca1, Atom[] ca2, ResidueNumber[] aligned1, ResidueNumber[] aligned2)
throws StructureException {
// input validation
int alnLen = aligned1.length;
if (alnLen != aligned2.length) {
throw new IllegalArgumentException("Alignment lengths are not equal");
}
AFPChain a = new AFPChain(AFPChain.UNKNOWN_ALGORITHM);
try {
a.setName1(ca1[0].getGroup().getChain().getStructure().getName());
if (ca2[0].getGroup().getChain().getStructure() != null) {
// common case for cloned ca2
a.setName2(ca2[0].getGroup().getChain().getStructure().getName());
}
} catch (Exception e) {
// One of the structures wasn't fully created. Ignore
}
a.setBlockNum(1);
a.setCa1Length(ca1.length);
a.setCa2Length(ca2.length);
a.setOptLength(alnLen);
a.setOptLen(new int[] {alnLen});
Matrix[] ms = new Matrix[a.getBlockNum()];
a.setBlockRotationMatrix(ms);
Atom[] blockShiftVector = new Atom[a.getBlockNum()];
a.setBlockShiftVector(blockShiftVector);
String[][][] pdbAln = new String[1][2][alnLen];
for (int i = 0; i < alnLen; i++) {
pdbAln[0][0][i] = aligned1[i].getChainId() + ":" + aligned1[i];
pdbAln[0][1][i] = aligned2[i].getChainId() + ":" + aligned2[i];
}
a.setPdbAln(pdbAln);
// convert pdbAln to optAln, and fill in some other basic parameters
AFPChainXMLParser.rebuildAFPChain(a, ca1, ca2);
return a;
// Currently a single block. Split into several blocks by sequence if needed
// return AlignmentTools.splitBlocksByTopology(a,ca1,ca2);
}
/**
* It replaces an optimal alignment of an AFPChain and calculates all the new alignment scores and
* variables.
*/
public static AFPChain replaceOptAln(int[][][] newAlgn, AFPChain afpChain, Atom[] ca1, Atom[] ca2)
throws StructureException {
// The order is the number of groups in the newAlgn
int order = newAlgn.length;
// Calculate the alignment length from all the subunits lengths
int[] optLens = new int[order];
for (int s = 0; s < order; s++) {
optLens[s] = newAlgn[s][0].length;
}
int optLength = 0;
for (int s = 0; s < order; s++) {
optLength += optLens[s];
}
// Create a copy of the original AFPChain and set everything needed for the structure update
AFPChain copyAFP = (AFPChain) afpChain.clone();
// Set the new parameters of the optimal alignment
copyAFP.setOptLength(optLength);
copyAFP.setOptLen(optLens);
copyAFP.setOptAln(newAlgn);
// Set the block information of the new alignment
copyAFP.setBlockNum(order);
copyAFP.setBlockSize(optLens);
copyAFP.setBlockResList(newAlgn);
copyAFP.setBlockResSize(optLens);
copyAFP.setBlockGap(calculateBlockGap(newAlgn));
// Recalculate properties: superposition, tm-score, etc
Atom[] ca2clone = StructureTools.cloneAtomArray(ca2); // don't modify ca2 positions
AlignmentTools.updateSuperposition(copyAFP, ca1, ca2clone);
// It re-does the sequence alignment strings from the OptAlgn information only
copyAFP.setAlnsymb(null);
AFPAlignmentDisplay.getAlign(copyAFP, ca1, ca2clone);
return copyAFP;
}
/**
* @param afpChain Input afpchain. UNMODIFIED
* @param ca1
* @param ca2
* @param optLens
* @param optAln
* @return A NEW AfpChain based off the input but with the optAln modified
* @throws StructureException if an error occured during superposition
*/
public static AFPChain replaceOptAln(
AFPChain afpChain, Atom[] ca1, Atom[] ca2, int blockNum, int[] optLens, int[][][] optAln)
throws StructureException {
int optLength = 0;
for (int blk = 0; blk < blockNum; blk++) {
optLength += optLens[blk];
}
// set everything
AFPChain refinedAFP = (AFPChain) afpChain.clone();
refinedAFP.setOptLength(optLength);
refinedAFP.setBlockSize(optLens);
refinedAFP.setOptLen(optLens);
refinedAFP.setOptAln(optAln);
refinedAFP.setBlockNum(blockNum);
// TODO recalculate properties: superposition, tm-score, etc
Atom[] ca2clone = StructureTools.cloneAtomArray(ca2); // don't modify ca2 positions
AlignmentTools.updateSuperposition(refinedAFP, ca1, ca2clone);
AFPAlignmentDisplay.getAlign(refinedAFP, ca1, ca2clone);
return refinedAFP;
}