/* * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$) * Copyright (C) $$Year-Rel$$ The Jalview Authors * * This file is part of Jalview. * * Jalview 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 3 * of the License, or (at your option) any later version. * * Jalview 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 Jalview. If not, see . * The Jalview Authors are detailed in the 'AUTHORS' file. */ package jalview.analysis; import java.util.Locale; import jalview.analysis.scoremodels.PIDModel; import jalview.analysis.scoremodels.ScoreMatrix; import jalview.analysis.scoremodels.ScoreModels; import jalview.analysis.scoremodels.SimilarityParams; import jalview.datamodel.AlignmentAnnotation; import jalview.datamodel.AlignmentI; import jalview.datamodel.Mapping; import jalview.datamodel.Sequence; import jalview.datamodel.SequenceI; import jalview.util.Comparison; import jalview.util.Format; import jalview.util.MapList; import jalview.util.MessageManager; import java.awt.Color; import java.awt.Graphics; import java.io.PrintStream; import java.util.ArrayList; import java.util.Arrays; import java.util.List; import java.util.StringTokenizer; /** * * * @author $author$ * @version $Revision$ */ public class AlignSeq { private static final int MAX_NAME_LENGTH = 30; private static final int GAP_OPEN_COST = 120; private static final int GAP_EXTEND_COST = 20; private static final int GAP_INDEX = -1; public static final String PEP = "pep"; public static final String DNA = "dna"; private static final String NEWLINE = System.lineSeparator(); float[][] score; float[][] E; float[][] F; int[][] traceback; // todo is this actually used? int[] seq1; int[] seq2; SequenceI s1; SequenceI s2; public String s1str; public String s2str; int maxi; int maxj; int[] aseq1; int[] aseq2; public String astr1 = ""; public String astr2 = ""; /** DOCUMENT ME!! */ public int seq1start; /** DOCUMENT ME!! */ public int seq1end; /** DOCUMENT ME!! */ public int seq2start; public int seq2end; int count; public float maxscore; int prev = 0; StringBuffer output = new StringBuffer(); String type; // AlignSeq.PEP or AlignSeq.DNA private ScoreMatrix scoreMatrix; /** * Creates a new AlignSeq object. * * @param s1 * first sequence for alignment * @param s2 * second sequence for alignment * @param type * molecule type, either AlignSeq.PEP or AlignSeq.DNA */ public AlignSeq(SequenceI s1, SequenceI s2, String type) { seqInit(s1, s1.getSequenceAsString(), s2, s2.getSequenceAsString(), type); } /** * Creates a new AlignSeq object. * * @param s1 * DOCUMENT ME! * @param s2 * DOCUMENT ME! * @param type * DOCUMENT ME! */ public AlignSeq(SequenceI s1, String string1, SequenceI s2, String string2, String type) { seqInit(s1, string1.toUpperCase(Locale.ROOT), s2, string2.toUpperCase(Locale.ROOT), type); } /** * DOCUMENT ME! * * @return DOCUMENT ME! */ public float getMaxScore() { return maxscore; } /** * DOCUMENT ME! * * @return DOCUMENT ME! */ public int getSeq2Start() { return seq2start; } /** * DOCUMENT ME! * * @return DOCUMENT ME! */ public int getSeq2End() { return seq2end; } /** * DOCUMENT ME! * * @return DOCUMENT ME! */ public int getSeq1Start() { return seq1start; } /** * DOCUMENT ME! * * @return DOCUMENT ME! */ public int getSeq1End() { return seq1end; } /** * DOCUMENT ME! * * @return DOCUMENT ME! */ public String getOutput() { return output.toString(); } /** * DOCUMENT ME! * * @return DOCUMENT ME! */ public String getAStr1() { return astr1; } /** * DOCUMENT ME! * * @return DOCUMENT ME! */ public String getAStr2() { return astr2; } /** * DOCUMENT ME! * * @return DOCUMENT ME! */ public int[] getASeq1() { return aseq1; } /** * DOCUMENT ME! * * @return DOCUMENT ME! */ public int[] getASeq2() { return aseq2; } /** * * @return aligned instance of Seq 1 */ public SequenceI getAlignedSeq1() { SequenceI alSeq1 = new Sequence(s1.getName(), getAStr1()); alSeq1.setStart(s1.getStart() + getSeq1Start() - 1); alSeq1.setEnd(s1.getStart() + getSeq1End() - 1); alSeq1.setDatasetSequence( s1.getDatasetSequence() == null ? s1 : s1.getDatasetSequence()); return alSeq1; } /** * * @return aligned instance of Seq 2 */ public SequenceI getAlignedSeq2() { SequenceI alSeq2 = new Sequence(s2.getName(), getAStr2()); alSeq2.setStart(s2.getStart() + getSeq2Start() - 1); alSeq2.setEnd(s2.getStart() + getSeq2End() - 1); alSeq2.setDatasetSequence( s2.getDatasetSequence() == null ? s2 : s2.getDatasetSequence()); return alSeq2; } /** * Construct score matrix for sequences with standard DNA or PEPTIDE matrix * * @param s1 * - sequence 1 * @param string1 * - string to use for s1 * @param s2 * - sequence 2 * @param string2 * - string to use for s2 * @param type * DNA or PEPTIDE */ public void seqInit(SequenceI s1, String string1, SequenceI s2, String string2, String type) { this.s1 = s1; this.s2 = s2; setDefaultParams(type); seqInit(string1, string2); } /** * construct score matrix for string1 and string2 (after removing any existing * gaps * * @param string1 * @param string2 */ private void seqInit(String string1, String string2) { s1str = extractGaps(jalview.util.Comparison.GapChars, string1); s2str = extractGaps(jalview.util.Comparison.GapChars, string2); if (s1str.length() == 0 || s2str.length() == 0) { output.append( "ALL GAPS: " + (s1str.length() == 0 ? s1.getName() : " ") + (s2str.length() == 0 ? s2.getName() : "")); return; } score = new float[s1str.length()][s2str.length()]; E = new float[s1str.length()][s2str.length()]; F = new float[s1str.length()][s2str.length()]; traceback = new int[s1str.length()][s2str.length()]; seq1 = indexEncode(s1str); seq2 = indexEncode(s2str); } private void setDefaultParams(String moleculeType) { if (!PEP.equals(moleculeType) && !DNA.equals(moleculeType)) { output.append("Wrong type = dna or pep only"); throw new Error(MessageManager .formatMessage("error.unknown_type_dna_or_pep", new String[] { moleculeType })); } type = moleculeType; scoreMatrix = ScoreModels.getInstance() .getDefaultModel(PEP.equals(type)); } /** * DOCUMENT ME! */ public void traceAlignment() { // Find the maximum score along the rhs or bottom row float max = -Float.MAX_VALUE; for (int i = 0; i < seq1.length; i++) { if (score[i][seq2.length - 1] > max) { max = score[i][seq2.length - 1]; maxi = i; maxj = seq2.length - 1; } } for (int j = 0; j < seq2.length; j++) { if (score[seq1.length - 1][j] > max) { max = score[seq1.length - 1][j]; maxi = seq1.length - 1; maxj = j; } } int i = maxi; int j = maxj; int trace; maxscore = score[i][j] / 10f; seq1end = maxi + 1; seq2end = maxj + 1; aseq1 = new int[seq1.length + seq2.length]; aseq2 = new int[seq1.length + seq2.length]; StringBuilder sb1 = new StringBuilder(aseq1.length); StringBuilder sb2 = new StringBuilder(aseq2.length); count = (seq1.length + seq2.length) - 1; while (i > 0 && j > 0) { aseq1[count] = seq1[i]; sb1.append(s1str.charAt(i)); aseq2[count] = seq2[j]; sb2.append(s2str.charAt(j)); trace = findTrace(i, j); if (trace == 0) { i--; j--; } else if (trace == 1) { j--; aseq1[count] = GAP_INDEX; sb1.replace(sb1.length() - 1, sb1.length(), "-"); } else if (trace == -1) { i--; aseq2[count] = GAP_INDEX; sb2.replace(sb2.length() - 1, sb2.length(), "-"); } count--; } seq1start = i + 1; seq2start = j + 1; if (aseq1[count] != GAP_INDEX) { aseq1[count] = seq1[i]; sb1.append(s1str.charAt(i)); } if (aseq2[count] != GAP_INDEX) { aseq2[count] = seq2[j]; sb2.append(s2str.charAt(j)); } /* * we built the character strings backwards, so now * reverse them to convert to sequence strings */ astr1 = sb1.reverse().toString(); astr2 = sb2.reverse().toString(); } /** * DOCUMENT ME! */ public void printAlignment(PrintStream os) { // TODO: Use original sequence characters rather than re-translated // characters in output // Find the biggest id length for formatting purposes String s1id = getAlignedSeq1().getDisplayId(true); String s2id = getAlignedSeq2().getDisplayId(true); int nameLength = Math.max(s1id.length(), s2id.length()); if (nameLength > MAX_NAME_LENGTH) { int truncateBy = nameLength - MAX_NAME_LENGTH; nameLength = MAX_NAME_LENGTH; // JAL-527 - truncate the sequence ids if (s1id.length() > nameLength) { int slashPos = s1id.lastIndexOf('/'); s1id = s1id.substring(0, slashPos - truncateBy) + s1id.substring(slashPos); } if (s2id.length() > nameLength) { int slashPos = s2id.lastIndexOf('/'); s2id = s2id.substring(0, slashPos - truncateBy) + s2id.substring(slashPos); } } int len = 72 - nameLength - 1; int nochunks = ((aseq1.length - count) / len) + ((aseq1.length - count) % len > 0 ? 1 : 0); float pid = 0f; output.append("Score = ").append(score[maxi][maxj]).append(NEWLINE); output.append("Length of alignment = ") .append(String.valueOf(aseq1.length - count)).append(NEWLINE); output.append("Sequence "); Format nameFormat = new Format("%" + nameLength + "s"); output.append(nameFormat.form(s1id)); output.append(" (Sequence length = ") .append(String.valueOf(s1str.length())).append(")") .append(NEWLINE); output.append("Sequence "); output.append(nameFormat.form(s2id)); output.append(" (Sequence length = ") .append(String.valueOf(s2str.length())).append(")") .append(NEWLINE).append(NEWLINE); ScoreMatrix pam250 = ScoreModels.getInstance().getPam250(); for (int j = 0; j < nochunks; j++) { // Print the first aligned sequence output.append(nameFormat.form(s1id)).append(" "); for (int i = 0; i < len; i++) { if ((i + (j * len)) < astr1.length()) { output.append(astr1.charAt(i + (j * len))); } } output.append(NEWLINE); output.append(nameFormat.form(" ")).append(" "); /* * Print out the match symbols: * | for exact match (ignoring case) * . if PAM250 score is positive * else a space */ for (int i = 0; i < len; i++) { if ((i + (j * len)) < astr1.length()) { char c1 = astr1.charAt(i + (j * len)); char c2 = astr2.charAt(i + (j * len)); boolean sameChar = Comparison.isSameResidue(c1, c2, false); if (sameChar && !Comparison.isGap(c1)) { pid++; output.append("|"); } else if (PEP.equals(type)) { if (pam250.getPairwiseScore(c1, c2) > 0) { output.append("."); } else { output.append(" "); } } else { output.append(" "); } } } // Now print the second aligned sequence output = output.append(NEWLINE); output = output.append(nameFormat.form(s2id)).append(" "); for (int i = 0; i < len; i++) { if ((i + (j * len)) < astr2.length()) { output.append(astr2.charAt(i + (j * len))); } } output.append(NEWLINE).append(NEWLINE); } pid = pid / (aseq1.length - count) * 100; output.append(new Format("Percentage ID = %3.2f\n").form(pid)); output.append(NEWLINE); try { os.print(output.toString()); } catch (Exception ex) { } } /** * DOCUMENT ME! * * @param i * DOCUMENT ME! * @param j * DOCUMENT ME! * * @return DOCUMENT ME! */ public int findTrace(int i, int j) { int t = 0; float pairwiseScore = scoreMatrix.getPairwiseScore(s1str.charAt(i), s2str.charAt(j)); float max = score[i - 1][j - 1] + (pairwiseScore * 10); if (F[i][j] > max) { max = F[i][j]; t = -1; } else if (F[i][j] == max) { if (prev == -1) { max = F[i][j]; t = -1; } } if (E[i][j] >= max) { max = E[i][j]; t = 1; } else if (E[i][j] == max) { if (prev == 1) { max = E[i][j]; t = 1; } } prev = t; return t; } /** * DOCUMENT ME! */ public void calcScoreMatrix() { int n = seq1.length; int m = seq2.length; // top left hand element score[0][0] = scoreMatrix.getPairwiseScore(s1str.charAt(0), s2str.charAt(0)) * 10; E[0][0] = -GAP_EXTEND_COST; F[0][0] = 0; // Calculate the top row first for (int j = 1; j < m; j++) { // What should these values be? 0 maybe E[0][j] = max(score[0][j - 1] - GAP_OPEN_COST, E[0][j - 1] - GAP_EXTEND_COST); F[0][j] = -GAP_EXTEND_COST; float pairwiseScore = scoreMatrix.getPairwiseScore(s1str.charAt(0), s2str.charAt(j)); score[0][j] = max(pairwiseScore * 10, -GAP_OPEN_COST, -GAP_EXTEND_COST); traceback[0][j] = 1; } // Now do the left hand column for (int i = 1; i < n; i++) { E[i][0] = -GAP_OPEN_COST; F[i][0] = max(score[i - 1][0] - GAP_OPEN_COST, F[i - 1][0] - GAP_EXTEND_COST); float pairwiseScore = scoreMatrix.getPairwiseScore(s1str.charAt(i), s2str.charAt(0)); score[i][0] = max(pairwiseScore * 10, E[i][0], F[i][0]); traceback[i][0] = -1; } // Now do all the other rows for (int i = 1; i < n; i++) { for (int j = 1; j < m; j++) { E[i][j] = max(score[i][j - 1] - GAP_OPEN_COST, E[i][j - 1] - GAP_EXTEND_COST); F[i][j] = max(score[i - 1][j] - GAP_OPEN_COST, F[i - 1][j] - GAP_EXTEND_COST); float pairwiseScore = scoreMatrix.getPairwiseScore(s1str.charAt(i), s2str.charAt(j)); score[i][j] = max(score[i - 1][j - 1] + (pairwiseScore * 10), E[i][j], F[i][j]); traceback[i][j] = findTrace(i, j); } } } /** * Returns the given sequence with all of the given gap characters removed. * * @param gapChars * a string of characters to be treated as gaps * @param seq * the input sequence * * @return */ public static String extractGaps(String gapChars, String seq) { if (gapChars == null || seq == null) { return null; } StringTokenizer str = new StringTokenizer(seq, gapChars); StringBuilder newString = new StringBuilder(seq.length()); while (str.hasMoreTokens()) { newString.append(str.nextToken()); } return newString.toString(); } /** * DOCUMENT ME! * * @param f1 * DOCUMENT ME! * @param f2 * DOCUMENT ME! * @param f3 * DOCUMENT ME! * * @return DOCUMENT ME! */ private static float max(float f1, float f2, float f3) { float max = f1; if (f2 > f1) { max = f2; } if (f3 > max) { max = f3; } return max; } /** * DOCUMENT ME! * * @param f1 * DOCUMENT ME! * @param f2 * DOCUMENT ME! * * @return DOCUMENT ME! */ private static float max(float f1, float f2) { float max = f1; if (f2 > f1) { max = f2; } return max; } /** * Converts the character string to an array of integers which are the * corresponding indices to the characters in the score matrix * * @param s * * @return */ int[] indexEncode(String s) { int[] encoded = new int[s.length()]; for (int i = 0; i < s.length(); i++) { char c = s.charAt(i); encoded[i] = scoreMatrix.getMatrixIndex(c); } return encoded; } /** * DOCUMENT ME! * * @param g * DOCUMENT ME! * @param mat * DOCUMENT ME! * @param n * DOCUMENT ME! * @param m * DOCUMENT ME! * @param psize * DOCUMENT ME! */ public static void displayMatrix(Graphics g, int[][] mat, int n, int m, int psize) { // TODO method doesn't seem to be referenced anywhere delete?? int max = -1000; int min = 1000; for (int i = 0; i < n; i++) { for (int j = 0; j < m; j++) { if (mat[i][j] >= max) { max = mat[i][j]; } if (mat[i][j] <= min) { min = mat[i][j]; } } } jalview.bin.Console.outPrintln(max + " " + min); for (int i = 0; i < n; i++) { for (int j = 0; j < m; j++) { int x = psize * i; int y = psize * j; // jalview.bin.Console.outPrintln(mat[i][j]); float score = (float) (mat[i][j] - min) / (float) (max - min); g.setColor(new Color(score, 0, 0)); g.fillRect(x, y, psize, psize); // jalview.bin.Console.outPrintln(x + " " + y + " " + score); } } } /** * Compute a globally optimal needleman and wunsch alignment between two * sequences * * @param s1 * @param s2 * @param type * AlignSeq.DNA or AlignSeq.PEP */ public static AlignSeq doGlobalNWAlignment(SequenceI s1, SequenceI s2, String type) { AlignSeq as = new AlignSeq(s1, s2, type); as.calcScoreMatrix(); as.traceAlignment(); return as; } /** * * @return mapping from positions in S1 to corresponding positions in S2 */ public jalview.datamodel.Mapping getMappingFromS1(boolean allowmismatch) { ArrayList as1 = new ArrayList(), as2 = new ArrayList(); int pdbpos = s2.getStart() + getSeq2Start() - 2; int alignpos = s1.getStart() + getSeq1Start() - 2; int lp2 = pdbpos - 3, lp1 = alignpos - 3; boolean lastmatch = false; // and now trace the alignment onto the atom set. for (int i = 0; i < astr1.length(); i++) { char c1 = astr1.charAt(i), c2 = astr2.charAt(i); if (c1 != '-') { alignpos++; } if (c2 != '-') { pdbpos++; } // ignore case differences if (allowmismatch || (c1 == c2) || (Math.abs(c2 - c1) == ('a' - 'A'))) { // extend mapping interval if (lp1 + 1 != alignpos || lp2 + 1 != pdbpos) { as1.add(Integer.valueOf(alignpos)); as2.add(Integer.valueOf(pdbpos)); } lastmatch = true; lp1 = alignpos; lp2 = pdbpos; } else { // extend mapping interval if (lastmatch) { as1.add(Integer.valueOf(lp1)); as2.add(Integer.valueOf(lp2)); } lastmatch = false; } } // construct range pairs int[] mapseq1 = new int[as1.size() + (lastmatch ? 1 : 0)], mapseq2 = new int[as2.size() + (lastmatch ? 1 : 0)]; int i = 0; for (Integer ip : as1) { mapseq1[i++] = ip; } ; i = 0; for (Integer ip : as2) { mapseq2[i++] = ip; } ; if (lastmatch) { mapseq1[mapseq1.length - 1] = alignpos; mapseq2[mapseq2.length - 1] = pdbpos; } MapList map = new MapList(mapseq1, mapseq2, 1, 1); jalview.datamodel.Mapping mapping = new Mapping(map); mapping.setTo(s2); return mapping; } /** * matches ochains against al and populates seqs with the best match between * each ochain and the set in al * * @param ochains * @param al * @param dnaOrProtein * @param removeOldAnnots * when true, old annotation is cleared before new annotation * transferred * @return List originals, List replacement, * List alignment between each> */ public static List> replaceMatchingSeqsWith( List seqs, List annotations, List ochains, AlignmentI al, String dnaOrProtein, boolean removeOldAnnots) { List orig = new ArrayList(), repl = new ArrayList(); List aligs = new ArrayList(); if (al != null && al.getHeight() > 0) { ArrayList matches = new ArrayList(); ArrayList aligns = new ArrayList(); for (SequenceI sq : ochains) { SequenceI bestm = null; AlignSeq bestaseq = null; float bestscore = 0; for (SequenceI msq : al.getSequences()) { AlignSeq aseq = doGlobalNWAlignment(msq, sq, dnaOrProtein); if (bestm == null || aseq.getMaxScore() > bestscore) { bestscore = aseq.getMaxScore(); bestaseq = aseq; bestm = msq; } } // jalview.bin.Console.outPrintln("Best Score for " + (matches.size() + // 1) + " :" // + bestscore); matches.add(bestm); aligns.add(bestaseq); al.deleteSequence(bestm); } for (int p = 0, pSize = seqs.size(); p < pSize; p++) { SequenceI sq, sp = seqs.get(p); int q; if ((q = ochains.indexOf(sp)) > -1) { seqs.set(p, sq = matches.get(q)); orig.add(sp); repl.add(sq); sq.setName(sp.getName()); sq.setDescription(sp.getDescription()); Mapping sp2sq; sq.transferAnnotation(sp, sp2sq = aligns.get(q).getMappingFromS1(false)); aligs.add(aligns.get(q)); int inspos = -1; for (int ap = 0; ap < annotations.size();) { if (annotations.get(ap).sequenceRef == sp) { if (inspos == -1) { inspos = ap; } if (removeOldAnnots) { annotations.remove(ap); } else { AlignmentAnnotation alan = annotations.remove(ap); alan.liftOver(sq, sp2sq); alan.setSequenceRef(sq); sq.addAlignmentAnnotation(alan); } } else { ap++; } } if (sq.getAnnotation() != null && sq.getAnnotation().length > 0) { annotations.addAll(inspos == -1 ? annotations.size() : inspos, Arrays.asList(sq.getAnnotation())); } } } } return Arrays.asList(orig, repl, aligs); } /** * compute the PID vector used by the redundancy filter. * * @param originalSequences * - sequences in alignment that are to filtered * @param omitHidden * - null or strings to be analysed (typically, visible portion of * each sequence in alignment) * @param start * - first column in window for calculation * @param end * - last column in window for calculation * @param ungapped * - if true then use ungapped sequence to compute PID * @return vector containing maximum PID for i-th sequence and any sequences * longer than that seuqence */ public static float[] computeRedundancyMatrix( SequenceI[] originalSequences, String[] omitHidden, int start, int end, boolean ungapped) { int height = originalSequences.length; float[] redundancy = new float[height]; int[] lngth = new int[height]; for (int i = 0; i < height; i++) { redundancy[i] = 0f; lngth[i] = -1; } // long start = System.currentTimeMillis(); SimilarityParams pidParams = new SimilarityParams(true, true, true, true); float pid; String seqi, seqj; for (int i = 0; i < height; i++) { for (int j = 0; j < i; j++) { if (i == j) { continue; } if (omitHidden == null) { seqi = originalSequences[i].getSequenceAsString(start, end); seqj = originalSequences[j].getSequenceAsString(start, end); } else { seqi = omitHidden[i]; seqj = omitHidden[j]; } if (lngth[i] == -1) { String ug = AlignSeq.extractGaps(Comparison.GapChars, seqi); lngth[i] = ug.length(); if (ungapped) { seqi = ug; } } if (lngth[j] == -1) { String ug = AlignSeq.extractGaps(Comparison.GapChars, seqj); lngth[j] = ug.length(); if (ungapped) { seqj = ug; } } pid = (float) PIDModel.computePID(seqi, seqj, pidParams); // use real sequence length rather than string length if (lngth[j] < lngth[i]) { redundancy[j] = Math.max(pid, redundancy[j]); } else { redundancy[i] = Math.max(pid, redundancy[i]); } } } return redundancy; } }