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

The following examples show how to use org.biojava.nbio.structure.align.model.AFPChain#getAfpChainList() . You can vote up the ones you like or vote down the ones you don't like, and go to the original project or source file by following the links above each example. You may check out the related API usage on the sidebar.
Example 1
Source File: AFPOptimizer.java    From biojava with GNU Lesser General Public License v2.1 5 votes vote down vote up
/**
 * get the afp list and residue list for each block
 */

public static void blockInfo(AFPChain afpChain)
{
	int     i, j, k, a, n;

	int blockNum = afpChain.getBlockNum();

	int[] blockSize =afpChain.getBlockSize();
	int[] afpChainList = afpChain.getAfpChainList();
	int[] block2Afp = afpChain.getBlock2Afp();
	int[][][]blockResList = afpChain.getBlockResList();

	List<AFP>afpSet = afpChain.getAfpSet();
	int[] blockResSize = afpChain.getBlockResSize();

	for(i = 0; i < blockNum; i ++)  {
		n = 0;
		for(j = 0; j < blockSize[i]; j ++)      {
			//the index in afpChainList, not in the whole afp set
			a = afpChainList[block2Afp[i] + j];
			for(k = 0; k < afpSet.get(a).getFragLen(); k ++)     {
				blockResList[i][0][n] = afpSet.get(a).getP1() + k;
				blockResList[i][1][n] = afpSet.get(a).getP2() + k;
				n ++;
			}
		}
		blockResSize[i] = n;
	}

	afpChain.setBlockResSize(blockResSize);
	afpChain.setBlockSize(blockSize);
	afpChain.setAfpChainList(afpChainList);
	afpChain.setBlock2Afp(block2Afp);
	afpChain.setBlockResList(blockResList);
}
 
Example 2
Source File: AFPPostProcessor.java    From biojava with GNU Lesser General Public License v2.1 5 votes vote down vote up
/**
return the rmsd of two blocks
 */
private static double combineRmsd(int b1, int b2, AFPChain afpChain,Atom[] ca1,Atom[] ca2)
{
	int     i;
	int     afpn = 0;

	int[] afpChainList =afpChain.getAfpChainList();

	int[] block2Afp = afpChain.getBlock2Afp();
	int[] blockSize = afpChain.getBlockSize();


	int[]   list = new int[blockSize[b1]+blockSize[b2]];
	for(i = block2Afp[b1]; i < block2Afp[b1] + blockSize[b1]; i ++) {
		list[afpn ++] = afpChainList[i];
	}
	for(i = block2Afp[b2]; i < block2Afp[b2] + blockSize[b2]; i ++) {
		list[afpn ++] = afpChainList[i];
	}
	double  rmsd = AFPChainer.calAfpRmsd(afpn, list,0, afpChain,ca1,ca2);

	afpChain.setBlock2Afp(block2Afp);
	afpChain.setBlockSize(blockSize);
	afpChain.setAfpChainList(afpChainList);

	return rmsd;
}
 
Example 3
Source File: AFPOptimizer.java    From biojava with GNU Lesser General Public License v2.1 4 votes vote down vote up
/**
 * to update the chaining score after block delete and merge processed
 * the blockScore value is important for significance evaluation
 */
public static void updateScore(FatCatParameters params, AFPChain afpChain)
{
	int     i, j, bknow, bkold, g1, g2;


	afpChain.setConn(0d);
	afpChain.setDVar(0d);

	int blockNum = afpChain.getBlockNum();
	int alignScoreUpdate = 0;
	double[] blockScore = afpChain.getBlockScore();
	int[] blockGap = afpChain.getBlockGap();
	int[] blockSize =afpChain.getBlockSize();
	int[] afpChainList = afpChain.getAfpChainList();
	List<AFP>afpSet = afpChain.getAfpSet();
	int[] block2Afp = afpChain.getBlock2Afp();

	double torsionPenalty = params.getTorsionPenalty();


	bkold = 0;
	for(i = 0; i < blockNum; i ++)  {
		blockScore[i] = 0;
		blockGap[i] = 0;
		for(j = 0; j < blockSize[i]; j ++)      {
			bknow = afpChainList[block2Afp[i] + j];
			if(j == 0)      {
				blockScore[i] = afpSet.get(bknow).getScore();
			}
			else    {
				AFPChainer.afpPairConn(bkold, bknow, params, afpChain); //note: j, i
				Double conn = afpChain.getConn();
				blockScore[i] += afpSet.get(bknow).getScore() + conn;
				g1 = afpSet.get(bknow).getP1() - afpSet.get(bkold).getP1() - afpSet.get(bkold).getFragLen();
				g2 = afpSet.get(bknow).getP2() - afpSet.get(bkold).getP2() - afpSet.get(bkold).getFragLen();
				blockGap[i] += (g1 > g2)?g1:g2;
			}
			bkold = bknow;
		}
		alignScoreUpdate += blockScore[i];
	}
	if(blockNum >= 2)       {
		alignScoreUpdate += (blockNum - 1) * torsionPenalty;
	}

	afpChain.setBlockGap(blockGap);
	afpChain.setAlignScoreUpdate(alignScoreUpdate);
	afpChain.setBlockScore(blockScore);
	afpChain.setBlockSize(blockSize);
	afpChain.setAfpChainList(afpChainList);
	afpChain.setBlock2Afp(block2Afp);
}
 
Example 4
Source File: AFPPostProcessor.java    From biojava with GNU Lesser General Public License v2.1 4 votes vote down vote up
/**
 * in some special cases, there is no maginificent twists in the
final chaining result; however, their rmsd (original and after
optimizing) are very large. Therefore, a post-process is taken
to split the blocks further at the ralative bad connections (
with relative high distance variation)
to be tested:
  split or not according to optimized or initial chaining???
 */

private static void splitBlock(FatCatParameters params, AFPChain afpChain, Atom[] ca1, Atom[] ca2)
{
	if ( debug)
		System.err.println("AFPPostProcessor: splitBlock");
	int     i, a, bk, cut;
	double  maxs, maxt;
	int blockNum = afpChain.getBlockNum();
	int maxTra = params.getMaxTra();
	double badRmsd = params.getBadRmsd();

	int     blockNum0 = blockNum;

	double[] blockRmsd = afpChain.getBlockRmsd();
	int[] blockSize = afpChain.getBlockSize();
	int[] block2Afp = afpChain.getBlock2Afp();
	double[] afpChainTwiList = afpChain.getAfpChainTwiList();

	bk = 0;
	while(blockNum < maxTra + 1)    {
		maxs = 0;
		for(i = 0; i < blockNum; i ++)   {
			if(blockRmsd[i] > maxs && blockSize[i] > 2) { //according to the optimized alignment
				maxs = blockRmsd[i];
				bk = i;
			} //!(Note: optRmsd, not blockRmsd, according to the optimized alignment
		}
		if(maxs < badRmsd)      break;
		maxt = 0;
		cut = 0;
		for(i = 1; i < blockSize[bk]; i ++)     {
			a = i + block2Afp[bk];
			if(afpChainTwiList[a] > maxt)   {
				maxt = afpChainTwiList[a];
				cut = i;

			}
		}
		if(debug)
			System.out.println(String.format("block %d original size %d rmsd %.3f maxt %.2f cut at %d\n", bk, blockSize[bk], maxs, maxt, cut));
		for(i = blockNum - 1; i > bk; i --)     {
			block2Afp[i + 1] = block2Afp[i];
			blockSize[i + 1] = blockSize[i];
			blockRmsd[i + 1] = blockRmsd[i];
		} //update block information
		block2Afp[bk + 1] = cut + block2Afp[bk];
		blockSize[bk + 1] = blockSize[bk] - cut;
		blockSize[bk] = cut;

		if(debug)
			System.out.println(String.format("  split into %d and %d sizes\n", blockSize[bk], blockSize[bk + 1]));


		int[] afpChainList = afpChain.getAfpChainList();
		//int[] subrange1    = getSubrange(afpChainList, block2Afp[bk + 1] );
		blockRmsd[bk + 1]  = AFPChainer.calAfpRmsd(blockSize[bk + 1],  afpChainList, block2Afp[bk + 1] , afpChain, ca1, ca2);

		//int[] subrange2    = getSubrange(afpChainList, block2Afp[bk] );
		blockRmsd[bk]      = AFPChainer.calAfpRmsd(blockSize[bk],      afpChainList, block2Afp[bk], afpChain, ca1, ca2);

		//split a block at the biggest position
		blockNum ++;
		afpChain.setAfpChainList(afpChainList);
	}
	if(blockNum - blockNum0 > 0)    {
		if(debug)
			System.out.println(String.format("Split %d times:\n", blockNum - blockNum0));
		for(i = 0; i < blockNum; i ++)  {
			if(debug)
				System.out.println(String.format("  block %d size %d from %d rmsd %.3f\n", i, blockSize[i], block2Afp[i], blockRmsd[i]));
		}
	}


	afpChain.setBlockNum(blockNum);
	afpChain.setBlockSize(blockSize);
	afpChain.setBlockRmsd(blockRmsd);
	afpChain.setBlock2Afp(block2Afp);


}
 
Example 5
Source File: AFPPostProcessor.java    From biojava with GNU Lesser General Public License v2.1 4 votes vote down vote up
/**
 * remove the artifical small rigid-body superimpose in the middle
 clust the similar superimpositions (caused by the small flexible
 region, which is detected as a seperate rigid superimposing region by adding
 two twists before and after it(artifically!)
 one possible solution: allowing long enough loops in the chaining process,
 which however increase the calculation complexity
 */
private static void deleteBlock(FatCatParameters params, AFPChain afpChain,Atom[] ca1, Atom[] ca2)
{
	int blockNum = afpChain.getBlockNum();
	List<AFP> afpSet = afpChain.getAfpSet();

	int[] afpChainList =afpChain.getAfpChainList();



	int[] block2Afp = afpChain.getBlock2Afp();
	int[] blockSize = afpChain.getBlockSize();

	double[] blockRmsd = afpChain.getBlockRmsd();

	int fragLen = params.getFragLen();

	//remove those blocks (both in terminals and in the middle) with only a AFP
	//but still keep those small blocks spaning large regions
	if(blockNum <= 1)       return;
	int     blockNumOld = blockNum;
	int     i, j, b1, b2, e1, e2, len;
	e1 = e2 = 0;
	for(i = 0; i < blockNum; i ++) {
		b1 = e1;
		b2 = e2;
		if(i < blockNum - 1)    {
			e1 = afpSet.get(afpChainList[block2Afp[i + 1]]).getP1();
			e2 = afpSet.get(afpChainList[block2Afp[i + 1]]).getP2();
		}
		else    {
			e1 = ca1.length;
			e2 = ca2.length;
		}
		if(blockSize[i] > 1)    continue;
		len = (e1 - b1) < (e2 - b2)?(e1 - b1):(e2 - b2);
		//if(i == blockNum - 1) blockNum --;
		if(len < 2 * fragLen)   {
			for(j = i; j < blockNum - 1; j ++)      {
				blockRmsd[j] = blockRmsd[j + 1];
				blockSize[j] = blockSize[j + 1];
				block2Afp[j] = block2Afp[j + 1];
			}
			blockNum --;
			i --;
		} //delete a block
	}
	if(blockNumOld > blockNum)
		if(debug)
			System.out.println(
					String.format("Delete %d small blocks\n", blockNumOld - blockNum)
			);


	if (debug)
		System.err.println("deleteBlock: end blockNum:"+ blockNum);
	afpChain.setBlock2Afp(block2Afp);
	afpChain.setBlockSize(blockSize);
	afpChain.setAfpChainList(afpChainList);
	afpChain.setBlockNum(blockNum);
	afpChain.setBlockRmsd(blockRmsd);
}