/* * Jalview - A Sequence Alignment Editor and Viewer * Copyright (C) 2005 AM Waterhouse, J Procter, G Barton, M Clamp, S Searle * * This program is free software; you can redistribute it and/or * modify it under the terms of the GNU General Public License * as published by the Free Software Foundation; either version 2 * of the License, or (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program; if not, write to the Free Software * Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA */ package jalview.analysis; import jalview.datamodel.*; import jalview.io.NewickFile; import jalview.schemes.ResidueProperties; import jalview.util.*; import java.util.*; public class NJTree { Vector cluster; SequenceI[] sequence; int[] done; int noseqs; int noClus; float[][] distance; int mini; int minj; float ri; float rj; Vector groups = new Vector(); SequenceNode maxdist; SequenceNode top; float maxDistValue; float maxheight; int ycount; Vector node; String type; String pwtype; Object found = null; Object leaves = null; int start; int end; public NJTree(SequenceNode node) { top = node; maxheight = findHeight(top); } public NJTree(SequenceI[] seqs, NewickFile treefile) { top = treefile.getTree(); maxheight = findHeight(top); SequenceIdMatcher algnIds = new SequenceIdMatcher(seqs); Vector leaves = new Vector(); findLeaves(top, leaves); int i = 0; int namesleft = seqs.length; SequenceNode j; SequenceI nam; String realnam; while (i < leaves.size()) { j = (SequenceNode) leaves.elementAt(i++); realnam = j.getName(); nam = null; if (namesleft > -1) { nam = algnIds.findIdMatch(realnam); } if (nam != null) { j.setElement(nam); namesleft--; } else { j.setElement(new Sequence(realnam, "THISISAPLACEHLDER")); j.setPlaceholder(true); } } } public NJTree(SequenceI[] sequence, int start, int end) { this(sequence, "NJ", "BL", start, end); } public NJTree(SequenceI[] sequence, String type, String pwtype, int start, int end) { this.sequence = sequence; this.node = new Vector(); this.type = type; this.pwtype = pwtype; this.start = start; this.end = end; if (!(type.equals("NJ"))) { type = "AV"; } if (!(pwtype.equals("PID"))) { type = "BL"; } int i = 0; done = new int[sequence.length]; while ((i < sequence.length) && (sequence[i] != null)) { done[i] = 0; i++; } noseqs = i++; distance = findDistances(); makeLeaves(); noClus = cluster.size(); cluster(); } public String toString() { jalview.io.NewickFile fout = new jalview.io.NewickFile(getTopNode()); return fout.print(false, true); // distances only } /** * * used when the alignment associated to a tree has changed. * * @param alignment Vector */ public void UpdatePlaceHolders(Vector alignment) { Vector leaves = new Vector(); findLeaves(top, leaves); int sz = leaves.size(); SequenceIdMatcher seqmatcher = null; int i = 0; while (i < sz) { SequenceNode leaf = (SequenceNode) leaves.elementAt(i++); if (alignment.contains(leaf.element())) { leaf.setPlaceholder(false); } else { if (seqmatcher == null) { // Only create this the first time we need it SequenceI[] seqs = new SequenceI[alignment.size()]; for (int j = 0; j < seqs.length; j++) seqs[j] = (SequenceI) alignment.elementAt(j); seqmatcher = new SequenceIdMatcher(seqs); } SequenceI nam = seqmatcher.findIdMatch(leaf.getName()); if (nam != null) { leaf.setPlaceholder(false); leaf.setElement(nam); } else { leaf.setPlaceholder(true); } } } } public void cluster() { while (noClus > 2) { if (type.equals("NJ")) { float mind = findMinNJDistance(); } else { float mind = findMinDistance(); } Cluster c = joinClusters(mini, minj); done[minj] = 1; cluster.setElementAt(null, minj); cluster.setElementAt(c, mini); noClus--; } boolean onefound = false; int one = -1; int two = -1; for (int i = 0; i < noseqs; i++) { if (done[i] != 1) { if (onefound == false) { two = i; onefound = true; } else { one = i; } } } Cluster c = joinClusters(one, two); top = (SequenceNode) (node.elementAt(one)); reCount(top); findHeight(top); findMaxDist(top); } public Cluster joinClusters(int i, int j) { float dist = distance[i][j]; int noi = ((Cluster) cluster.elementAt(i)).value.length; int noj = ((Cluster) cluster.elementAt(j)).value.length; int[] value = new int[noi + noj]; for (int ii = 0; ii < noi; ii++) { value[ii] = ((Cluster) cluster.elementAt(i)).value[ii]; } for (int ii = noi; ii < (noi + noj); ii++) { value[ii] = ((Cluster) cluster.elementAt(j)).value[ii - noi]; } Cluster c = new Cluster(value); ri = findr(i, j); rj = findr(j, i); if (type.equals("NJ")) { findClusterNJDistance(i, j); } else { findClusterDistance(i, j); } SequenceNode sn = new SequenceNode(); sn.setLeft((SequenceNode) (node.elementAt(i))); sn.setRight((SequenceNode) (node.elementAt(j))); SequenceNode tmpi = (SequenceNode) (node.elementAt(i)); SequenceNode tmpj = (SequenceNode) (node.elementAt(j)); if (type.equals("NJ")) { findNewNJDistances(tmpi, tmpj, dist); } else { findNewDistances(tmpi, tmpj, dist); } tmpi.setParent(sn); tmpj.setParent(sn); node.setElementAt(sn, i); return c; } public void findNewNJDistances(SequenceNode tmpi, SequenceNode tmpj, float dist) { float ih = 0; float jh = 0; SequenceNode sni = tmpi; SequenceNode snj = tmpj; tmpi.dist = ((dist + ri) - rj) / 2; tmpj.dist = (dist - tmpi.dist); if (tmpi.dist < 0) { tmpi.dist = 0; } if (tmpj.dist < 0) { tmpj.dist = 0; } } public void findNewDistances(SequenceNode tmpi, SequenceNode tmpj, float dist) { float ih = 0; float jh = 0; SequenceNode sni = tmpi; SequenceNode snj = tmpj; while (sni != null) { ih = ih + sni.dist; sni = (SequenceNode) sni.left(); } while (snj != null) { jh = jh + snj.dist; snj = (SequenceNode) snj.left(); } tmpi.dist = ((dist / 2) - ih); tmpj.dist = ((dist / 2) - jh); } public void findClusterDistance(int i, int j) { int noi = ((Cluster) cluster.elementAt(i)).value.length; int noj = ((Cluster) cluster.elementAt(j)).value.length; // New distances from cluster to others float[] newdist = new float[noseqs]; for (int l = 0; l < noseqs; l++) { if ((l != i) && (l != j)) { newdist[l] = ((distance[i][l] * noi) + (distance[j][l] * noj)) / (noi + noj); } else { newdist[l] = 0; } } for (int ii = 0; ii < noseqs; ii++) { distance[i][ii] = newdist[ii]; distance[ii][i] = newdist[ii]; } } public void findClusterNJDistance(int i, int j) { int noi = ((Cluster) cluster.elementAt(i)).value.length; int noj = ((Cluster) cluster.elementAt(j)).value.length; // New distances from cluster to others float[] newdist = new float[noseqs]; for (int l = 0; l < noseqs; l++) { if ((l != i) && (l != j)) { newdist[l] = ((distance[i][l] + distance[j][l]) - distance[i][j]) / 2; } else { newdist[l] = 0; } } for (int ii = 0; ii < noseqs; ii++) { distance[i][ii] = newdist[ii]; distance[ii][i] = newdist[ii]; } } public float findr(int i, int j) { float tmp = 1; for (int k = 0; k < noseqs; k++) { if ((k != i) && (k != j) && (done[k] != 1)) { tmp = tmp + distance[i][k]; } } if (noClus > 2) { tmp = tmp / (noClus - 2); } return tmp; } public float findMinNJDistance() { float min = 100000; for (int i = 0; i < (noseqs - 1); i++) { for (int j = i + 1; j < noseqs; j++) { if ((done[i] != 1) && (done[j] != 1)) { float tmp = distance[i][j] - (findr(i, j) + findr(j, i)); if (tmp < min) { mini = i; minj = j; min = tmp; } } } } return min; } public float findMinDistance() { float min = 100000; for (int i = 0; i < (noseqs - 1); i++) { for (int j = i + 1; j < noseqs; j++) { if ((done[i] != 1) && (done[j] != 1)) { if (distance[i][j] < min) { mini = i; minj = j; min = distance[i][j]; } } } } return min; } public float[][] findDistances() { float[][] distance = new float[noseqs][noseqs]; if (pwtype.equals("PID")) { for (int i = 0; i < (noseqs - 1); i++) { for (int j = i; j < noseqs; j++) { if (j == i) { distance[i][i] = 0; } else { distance[i][j] = 100 - Comparison.PID(sequence[i], sequence[j], start, end); distance[j][i] = distance[i][j]; } } } } else if (pwtype.equals("BL")) { int maxscore = 0; for (int i = 0; i < (noseqs - 1); i++) { for (int j = i; j < noseqs; j++) { int score = 0; for (int k = start; k < end; k++) { try { score += ResidueProperties.getBLOSUM62(sequence[i].getSequence( k, k + 1), sequence[j].getSequence(k, k + 1)); } catch (Exception ex) { System.err.println("err creating BLOSUM62 tree"); ex.printStackTrace(); } } distance[i][j] = (float) score; if (score > maxscore) { maxscore = score; } } } for (int i = 0; i < (noseqs - 1); i++) { for (int j = i; j < noseqs; j++) { distance[i][j] = (float) maxscore - distance[i][j]; distance[j][i] = distance[i][j]; } } } else if (pwtype.equals("SW")) { float max = -1; for (int i = 0; i < (noseqs - 1); i++) { for (int j = i; j < noseqs; j++) { AlignSeq as = new AlignSeq(sequence[i], sequence[j], "pep"); as.calcScoreMatrix(); as.traceAlignment(); as.printAlignment(); distance[i][j] = (float) as.maxscore; if (max < distance[i][j]) { max = distance[i][j]; } } } for (int i = 0; i < (noseqs - 1); i++) { for (int j = i; j < noseqs; j++) { distance[i][j] = max - distance[i][j]; distance[j][i] = distance[i][j]; } } } return distance; } public void makeLeaves() { cluster = new Vector(); for (int i = 0; i < noseqs; i++) { SequenceNode sn = new SequenceNode(); sn.setElement(sequence[i]); sn.setName(sequence[i].getName()); node.addElement(sn); int[] value = new int[1]; value[0] = i; Cluster c = new Cluster(value); cluster.addElement(c); } } public Vector findLeaves(SequenceNode node, Vector leaves) { if (node == null) { return leaves; } if ((node.left() == null) && (node.right() == null)) { leaves.addElement(node); return leaves; } else { findLeaves((SequenceNode) node.left(), leaves); findLeaves((SequenceNode) node.right(), leaves); } return leaves; } public Object findLeaf(SequenceNode node, int count) { found = _findLeaf(node, count); return found; } public Object _findLeaf(SequenceNode node, int count) { if (node == null) { return null; } if (node.ycount == count) { found = node.element(); return found; } else { _findLeaf((SequenceNode) node.left(), count); _findLeaf((SequenceNode) node.right(), count); } return found; } /** * printNode is mainly for debugging purposes. * * @param node SequenceNode */ public void printNode(SequenceNode node) { if (node == null) { return; } if ((node.left() == null) && (node.right() == null)) { System.out.println("Leaf = " + ((SequenceI) node.element()).getName()); System.out.println("Dist " + ((SequenceNode) node).dist); System.out.println("Boot " + node.getBootstrap()); } else { System.out.println("Dist " + ((SequenceNode) node).dist); printNode((SequenceNode) node.left()); printNode((SequenceNode) node.right()); } } public void findMaxDist(SequenceNode node) { if (node == null) { return; } if ((node.left() == null) && (node.right() == null)) { float dist = ((SequenceNode) node).dist; if (dist > maxDistValue) { maxdist = (SequenceNode) node; maxDistValue = dist; } } else { findMaxDist((SequenceNode) node.left()); findMaxDist((SequenceNode) node.right()); } } public Vector getGroups() { return groups; } public float getMaxHeight() { return maxheight; } public void groupNodes(SequenceNode node, float threshold) { if (node == null) { return; } if ((node.height / maxheight) > threshold) { groups.addElement(node); } else { groupNodes((SequenceNode) node.left(), threshold); groupNodes((SequenceNode) node.right(), threshold); } } public float findHeight(SequenceNode node) { if (node == null) { return maxheight; } if ((node.left() == null) && (node.right() == null)) { node.height = ((SequenceNode) node.parent()).height + node.dist; if (node.height > maxheight) { return node.height; } else { return maxheight; } } else { if (node.parent() != null) { node.height = ((SequenceNode) node.parent()).height + node.dist; } else { maxheight = 0; node.height = (float) 0.0; } maxheight = findHeight((SequenceNode) (node.left())); maxheight = findHeight((SequenceNode) (node.right())); } return maxheight; } public SequenceNode reRoot() { if (maxdist != null) { ycount = 0; float tmpdist = maxdist.dist; // New top SequenceNode sn = new SequenceNode(); sn.setParent(null); // New right hand of top SequenceNode snr = (SequenceNode) maxdist.parent(); changeDirection(snr, maxdist); System.out.println("Printing reversed tree"); printN(snr); snr.dist = tmpdist / 2; maxdist.dist = tmpdist / 2; snr.setParent(sn); maxdist.setParent(sn); sn.setRight(snr); sn.setLeft(maxdist); top = sn; ycount = 0; reCount(top); findHeight(top); } return top; } public static void printN(SequenceNode node) { if (node == null) { return; } if ((node.left() != null) && (node.right() != null)) { printN((SequenceNode) node.left()); printN((SequenceNode) node.right()); } else { System.out.println(" name = " + ((SequenceI) node.element()).getName()); } System.out.println(" dist = " + ((SequenceNode) node).dist + " " + ((SequenceNode) node).count + " " + ((SequenceNode) node).height); } public void reCount(SequenceNode node) { ycount = 0; _reCount(node); } public void _reCount(SequenceNode node) { if (node == null) { return; } if ((node.left() != null) && (node.right() != null)) { _reCount((SequenceNode) node.left()); _reCount((SequenceNode) node.right()); SequenceNode l = (SequenceNode) node.left(); SequenceNode r = (SequenceNode) node.right(); ((SequenceNode) node).count = l.count + r.count; ((SequenceNode) node).ycount = (l.ycount + r.ycount) / 2; } else { ((SequenceNode) node).count = 1; ((SequenceNode) node).ycount = ycount++; } } public void swapNodes(SequenceNode node) { if (node == null) { return; } SequenceNode tmp = (SequenceNode) node.left(); node.setLeft(node.right()); node.setRight(tmp); } public void changeDirection(SequenceNode node, SequenceNode dir) { if (node == null) { return; } if (node.parent() != top) { changeDirection((SequenceNode) node.parent(), node); SequenceNode tmp = (SequenceNode) node.parent(); if (dir == node.left()) { node.setParent(dir); node.setLeft(tmp); } else if (dir == node.right()) { node.setParent(dir); node.setRight(tmp); } } else { if (dir == node.left()) { node.setParent(node.left()); if (top.left() == node) { node.setRight(top.right()); } else { node.setRight(top.left()); } } else { node.setParent(node.right()); if (top.left() == node) { node.setLeft(top.right()); } else { node.setLeft(top.left()); } } } } public void setMaxDist(SequenceNode node) { this.maxdist = maxdist; } public SequenceNode getMaxDist() { return maxdist; } public SequenceNode getTopNode() { return top; } } class Cluster { int[] value; public Cluster(int[] value) { this.value = value; } }