Java Code Examples for org.biojava.nbio.structure.align.model.AFPChain#setBlockShiftVector()

/**
 * 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].getChainName()+":"+aligned1[i];
		pdbAln[0][1][i] = aligned2[i].getChainName()+":"+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);
}
 

/** Rotate the Atoms/Groups so they are aligned for the 3D visualisation
 *
 * @param afpChain
 * @param ca1
 * @param ca2
 * @return an array of Groups that are transformed for 3D display
 * @throws StructureException
 */
public static Group[] prepareGroupsForDisplay(AFPChain afpChain, Atom[] ca1, Atom[] ca2) throws StructureException{


	if ( afpChain.getBlockRotationMatrix().length == 0 ) {
		// probably the alignment is too short!
		System.err.println("No rotation matrix found to rotate 2nd structure!");
		afpChain.setBlockRotationMatrix(new Matrix[]{Matrix.identity(3, 3)});
		afpChain.setBlockShiftVector(new Atom[]{new AtomImpl()});
	}

	// List of groups to be rotated according to the alignment
	Group[] twistedGroups = new Group[ ca2.length];

	//int blockNum = afpChain.getBlockNum();

	int i = -1;

	// List of groups from the structure not included in ca2 (e.g. ligands)
	// Will be rotated according to first block
	List<Group> hetatms2 = StructureTools.getUnalignedGroups(ca2);

	if (  (afpChain.getAlgorithmName().equals(FatCatRigid.algorithmName) ) || (afpChain.getAlgorithmName().equals(FatCatFlexible.algorithmName) ) ){

		for (Atom a: ca2){
			i++;
			twistedGroups[i]=a.getGroup();

		}

		twistedGroups = AFPTwister.twistOptimized(afpChain, ca1, ca2);

		//} else  if  (( blockNum == 1 ) || (afpChain.getAlgorithmName().equals(CeCPMain.algorithmName))) {
	} else {

		Matrix m   =  afpChain.getBlockRotationMatrix()[ 0];
		Atom shift =  afpChain.getBlockShiftVector()   [ 0 ];

		shiftCA2(afpChain, ca2, m,shift, twistedGroups);

	}

	if ( afpChain.getBlockNum() > 0){

		// Superimpose ligands relative to the first block
		if( hetatms2.size() > 0 ) {

			if ( afpChain.getBlockRotationMatrix().length > 0 ) {

				Matrix m1      = afpChain.getBlockRotationMatrix()[0];
				//m1.print(3,3);
				Atom   vector1 = afpChain.getBlockShiftVector()[0];
				//System.out.println("shift vector:" + vector1);

				for ( Group g : hetatms2){
					Calc.rotate(g, m1);
					Calc.shift(g,vector1);
				}
			}
		}
	}

	return twistedGroups;
}
 

/**
 * transform the coordinates in the ca2 according to the superimposing of
 * the given position pairs. No Cloning, transforms input atoms.
 */
// orig name: transPdb
private static void transformOrigPDB(int n, int[] res1, int[] res2,
		Atom[] ca1, Atom[] ca2, AFPChain afpChain, int blockNr)
		throws StructureException {
	logger.debug(
			"transforming original coordinates {} len1: {} res1: {} len2: {} res2: {}",
			n, ca1.length, res1.length, ca2.length, res2.length);

	Atom[] cod1 = getAtoms(ca1, res1, n, false);
	Atom[] cod2 = getAtoms(ca2, res2, n, false);

	// double *cod1 = pro1->Cod4Res(n, res1);
	// double *cod2 = pro2->Cod4Res(n, res2);

	Matrix4d transform = SuperPositions.superpose(Calc.atomsToPoints(cod1),
			Calc.atomsToPoints(cod2));

	Matrix r = Matrices.getRotationJAMA(transform);
	Atom t = Calc.getTranslationVector(transform);

	logger.debug("transPdb: transforming orig coordinates with matrix: {}",
			r);

	if (afpChain != null) {
		Matrix[] ms = afpChain.getBlockRotationMatrix();
		if (ms == null)
			ms = new Matrix[afpChain.getBlockNum()];

		ms[blockNr] = r;

		Atom[] shifts = afpChain.getBlockShiftVector();
		if (shifts == null)
			shifts = new Atom[afpChain.getBlockNum()];
		shifts[blockNr] = t;

		afpChain.setBlockRotationMatrix(ms);
		afpChain.setBlockShiftVector(shifts);
	}

	for (Atom a : ca2)
		Calc.transform(a.getGroup(), transform);

}
 

@Test
public void testAFPconversion() throws Exception{

	//Fill an AFPChain with the general information
	AFPChain afp = new AFPChain("algorithm");
	afp.setName1("name1");
	afp.setName2("name2");
	afp.setVersion("1.0");
	afp.setCalculationTime(System.currentTimeMillis());
	//Generate a optimal alignment with 3 blocks and 5 residues per block
	int[][][] optAln = new int[3][][];
	for (int b=0; b<optAln.length; b++){
		int[][] block = new int[2][];
		for (int c=0; c<block.length; c++){
			int[] residues = {b+5,b+6,b+7,b+8,b+9};
			block[c] = residues;
		}
		optAln[b] = block;
	}
	afp.setOptAln(optAln);
	afp.setBlockNum(optAln.length);
	//Set the rotation matrix and shift to random numbers
	double[][] mat = {{0.13,1.5,0.84},{1.3,0.44,2.3},{1.0,1.2,2.03}};
	Matrix rot = new Matrix(mat);
	Atom shift = new AtomImpl();
	shift.setX(0.44);
	shift.setY(0.21);
	shift.setZ(0.89);
	Matrix[] blockRot = {rot,rot,rot};
	afp.setBlockRotationMatrix(blockRot);
	Atom[] blockShift = {shift,shift,shift};
	afp.setBlockShiftVector(blockShift);

	//Convert the AFPChain into a MultipleAlignment (without Atoms)
	MultipleAlignmentEnsemble ensemble =
			new MultipleAlignmentEnsembleImpl(afp,null,null,true);
	MultipleAlignment msa = ensemble.getMultipleAlignment(0);

	//Test for all the information
	assertEquals(afp.getName1(),ensemble.getStructureIdentifiers().get(0).getIdentifier());
	assertEquals(afp.getName2(), ensemble.getStructureIdentifiers().get(1).getIdentifier());
	assertEquals(afp.getAlgorithmName(), ensemble.getAlgorithmName());
	assertEquals(afp.getVersion(),ensemble.getVersion());
	assertTrue(ensemble.getCalculationTime().equals(
			afp.getCalculationTime()));
	assertEquals(afp.getBlockNum(), msa.getBlockSets().size());
	for (int b = 0; b<afp.getBlockNum(); b++){
		assertEquals(Calc.getTransformation(
				afp.getBlockRotationMatrix()[b],
				afp.getBlockShiftVector()[b]),
				msa.getBlockSet(b).getTransformations().get(1));
	}

	//Test for the scores
	assertEquals(msa.getScore(MultipleAlignmentScorer.CE_SCORE),
			(Double) afp.getAlignScore());
	assertEquals(msa.getScore(MultipleAlignmentScorer.AVGTM_SCORE),
			(Double) afp.getTMScore());
	assertEquals(msa.getScore(MultipleAlignmentScorer.RMSD),
			(Double) afp.getTotalRmsdOpt());


	//Test for the optimal alignment
	for (int b=0; b<3; b++){
		for (int c=0; c<2; c++){
			for (int res=0; res<5; res++){
				Integer afpRes = afp.getOptAln()[b][c][res];
				assertEquals(afpRes, msa.getBlock(b).
						getAlignRes().get(c).get(res));
			}
		}
	}
}