/* * 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. */ /* * This extension was written by Benjamin Schuster-Boeckler at sanger.ac.uk */ package jalview.io; import java.io.BufferedReader; import java.io.FileReader; import java.io.IOException; import java.util.ArrayList; import java.util.Enumeration; import java.util.Hashtable; import java.util.LinkedHashMap; import java.util.List; import java.util.Locale; import java.util.Map; import java.util.Vector; import com.stevesoft.pat.Regex; import fr.orsay.lri.varna.exceptions.ExceptionUnmatchedClosingParentheses; import fr.orsay.lri.varna.factories.RNAFactory; import fr.orsay.lri.varna.models.rna.RNA; import jalview.analysis.Rna; import jalview.datamodel.AlignmentAnnotation; import jalview.datamodel.AlignmentI; import jalview.datamodel.Annotation; import jalview.datamodel.DBRefEntry; import jalview.datamodel.DBRefSource; import jalview.datamodel.Mapping; import jalview.datamodel.Sequence; import jalview.datamodel.SequenceFeature; import jalview.datamodel.SequenceI; import jalview.schemes.ResidueProperties; import jalview.util.Comparison; import jalview.util.DBRefUtils; import jalview.util.Format; import jalview.util.MessageManager; /** * This class is supposed to parse a Stockholm format file into Jalview There * are TODOs in this class: we do not know what the database source and version * is for the file when parsing the #GS= AC tag which associates accessions with * sequences. Database references are also not parsed correctly: a separate * reference string parser must be added to parse the database reference form * into Jalview's local representation. * * @author bsb at sanger.ac.uk * @author Natasha Shersnev (Dundee, UK) (Stockholm file writer) * @author Lauren Lui (UCSC, USA) (RNA secondary structure annotation import as * stockholm) * @author Anne Menard (Paris, FR) (VARNA parsing of Stockholm file data) * @version 0.3 + jalview mods * */ public class StockholmFile extends AlignFile { private static final String ANNOTATION = "annotation"; // private static final Regex OPEN_PAREN = new Regex("(<|\\[)", "("); // // private static final Regex CLOSE_PAREN = new Regex("(>|\\])", ")"); public static final Regex DETECT_BRACKETS = new Regex( "(<|>|\\[|\\]|\\(|\\)|\\{|\\})"); // WUSS extended symbols. Avoid ambiguity with protein SS annotations by using // NOT_RNASS first. public static final String RNASS_BRACKETS = "<>[](){}AaBbCcDdEeFfGgHhIiJjKkLlMmNnOoPpQqRrSsTtUuVvWwXxYyZz"; // use the following regex to decide an annotations (whole) line is NOT an RNA // SS (it contains only E,H,e,h and other non-brace/non-alpha chars) private static final Regex NOT_RNASS = new Regex( "^[^<>[\\](){}ADFJ-RUVWYZadfj-ruvwyz]*$"); StringBuffer out; // output buffer AlignmentI al; public StockholmFile() { } /** * Creates a new StockholmFile object for output. */ public StockholmFile(AlignmentI al) { this.al = al; } public StockholmFile(String inFile, DataSourceType type) throws IOException { super(inFile, type); } public StockholmFile(FileParse source) throws IOException { super(source); } @Override public void initData() { super.initData(); } /** * Parse a file in Stockholm format into Jalview's data model using VARNA * * @throws IOException * If there is an error with the input file */ public void parse_with_VARNA(java.io.File inFile) throws IOException { FileReader fr = null; fr = new FileReader(inFile); BufferedReader r = new BufferedReader(fr); List result = null; try { result = RNAFactory.loadSecStrStockholm(r); } catch (ExceptionUnmatchedClosingParentheses umcp) { errormessage = "Unmatched parentheses in annotation. Aborting (" + umcp.getMessage() + ")"; throw new IOException(umcp); } // DEBUG System.out.println("this is the secondary scructure:" // +result.size()); SequenceI[] seqs = new SequenceI[result.size()]; String id = null; for (int i = 0; i < result.size(); i++) { // DEBUG System.err.println("Processing i'th sequence in Stockholm file") RNA current = result.get(i); String seq = current.getSeq(); String rna = current.getStructDBN(true); // DEBUG System.out.println(seq); // DEBUG System.err.println(rna); int begin = 0; int end = seq.length() - 1; id = safeName(getDataName()); seqs[i] = new Sequence(id, seq, begin, end); String[] annot = new String[rna.length()]; Annotation[] ann = new Annotation[rna.length()]; for (int j = 0; j < rna.length(); j++) { annot[j] = rna.substring(j, j + 1); } for (int k = 0; k < rna.length(); k++) { ann[k] = new Annotation(annot[k], "", Rna.getRNASecStrucState(annot[k]).charAt(0), 0f); } AlignmentAnnotation align = new AlignmentAnnotation("Sec. str.", current.getID(), ann); seqs[i].addAlignmentAnnotation(align); seqs[i].setRNA(result.get(i)); this.annotations.addElement(align); } this.setSeqs(seqs); } /** * Parse a file in Stockholm format into Jalview's data model. The file has to * be passed at construction time * * @throws IOException * If there is an error with the input file */ @Override public void parse() throws IOException { StringBuffer treeString = new StringBuffer(); String treeName = null; // --------------- Variable Definitions ------------------- String line; String version; // String id; Hashtable seqAnn = new Hashtable(); // Sequence related annotations LinkedHashMap seqs = new LinkedHashMap<>(); Regex p, r, rend, s, x; // Temporary line for processing RNA annotation // String RNAannot = ""; // ------------------ Parsing File ---------------------- // First, we have to check that this file has STOCKHOLM format, i.e. the // first line must match r = new Regex("# STOCKHOLM ([\\d\\.]+)"); if (!r.search(nextLine())) { throw new IOException(MessageManager .getString("exception.stockholm_invalid_format")); } else { version = r.stringMatched(1); // logger.debug("Stockholm version: " + version); } // We define some Regexes here that will be used regularily later rend = new Regex("^\\s*\\/\\/"); // Find the end of an alignment p = new Regex("(\\S+)\\/(\\d+)\\-(\\d+)"); // split sequence id in // id/from/to s = new Regex("(\\S+)\\s+(\\S*)\\s+(.*)"); // Parses annotation subtype r = new Regex("#=(G[FSRC]?)\\s+(.*)"); // Finds any annotation line x = new Regex("(\\S+)\\s+(\\S+)"); // split id from sequence // Convert all bracket types to parentheses (necessary for passing to VARNA) Regex openparen = new Regex("(<|\\[)", "("); Regex closeparen = new Regex("(>|\\])", ")"); // // Detect if file is RNA by looking for bracket types // Regex detectbrackets = new Regex("(<|>|\\[|\\]|\\(|\\))"); rend.optimize(); p.optimize(); s.optimize(); r.optimize(); x.optimize(); openparen.optimize(); closeparen.optimize(); while ((line = nextLine()) != null) { if (line.length() == 0) { continue; } if (rend.search(line)) { // End of the alignment, pass stuff back this.noSeqs = seqs.size(); String dbsource = null; Regex pf = new Regex("PF[0-9]{5}(.*)"); // Finds AC for Pfam Regex rf = new Regex("RF[0-9]{5}(.*)"); // Finds AC for Rfam if (getAlignmentProperty("AC") != null) { String dbType = getAlignmentProperty("AC").toString(); if (pf.search(dbType)) { // PFAM Alignment - so references are typically from Uniprot dbsource = "PFAM"; } else if (rf.search(dbType)) { dbsource = "RFAM"; } } // logger.debug("Number of sequences: " + this.noSeqs); for (Map.Entry skey : seqs.entrySet()) { // logger.debug("Processing sequence " + acc); String acc = skey.getKey(); String seq = skey.getValue(); if (maxLength < seq.length()) { maxLength = seq.length(); } int start = 1; int end = -1; String sid = acc; /* * Retrieve hash of annotations for this accession Associate * Annotation with accession */ Hashtable accAnnotations = null; if (seqAnn != null && seqAnn.containsKey(acc)) { accAnnotations = (Hashtable) seqAnn.remove(acc); // TODO: add structures to sequence } // Split accession in id and from/to if (p.search(acc)) { sid = p.stringMatched(1); start = Integer.parseInt(p.stringMatched(2)); end = Integer.parseInt(p.stringMatched(3)); } // logger.debug(sid + ", " + start + ", " + end); Sequence seqO = new Sequence(sid, seq, start, end); // Add Description (if any) if (accAnnotations != null && accAnnotations.containsKey("DE")) { String desc = (String) accAnnotations.get("DE"); seqO.setDescription((desc == null) ? "" : desc); } // Add DB References (if any) if (accAnnotations != null && accAnnotations.containsKey("DR")) { String dbr = (String) accAnnotations.get("DR"); if (dbr != null && dbr.indexOf(";") > -1) { String src = dbr.substring(0, dbr.indexOf(";")); String acn = dbr.substring(dbr.indexOf(";") + 1); jalview.util.DBRefUtils.parseToDbRef(seqO, src, "0", acn); } } if (accAnnotations != null && accAnnotations.containsKey("AC")) { String dbr = (String) accAnnotations.get("AC"); if (dbr != null) { // we could get very clever here - but for now - just try to // guess accession type from type of sequence, source of alignment // plus // structure // of accession guessDatabaseFor(seqO, dbr, dbsource); } // else - do what ? add the data anyway and prompt the user to // specify what references these are ? } Hashtable features = null; // We need to adjust the positions of all features to account for gaps try { features = (Hashtable) accAnnotations.remove("features"); } catch (java.lang.NullPointerException e) { // loggerwarn("Getting Features for " + acc + ": " + // e.getMessage()); // continue; } // if we have features if (features != null) { int posmap[] = seqO.findPositionMap(); Enumeration i = features.keys(); while (i.hasMoreElements()) { // TODO: parse out secondary structure annotation as annotation // row // TODO: parse out scores as annotation row // TODO: map coding region to core jalview feature types String type = i.nextElement().toString(); Hashtable content = (Hashtable) features.remove(type); // add alignment annotation for this feature String key = type2id(type); /* * have we added annotation rows for this type ? */ boolean annotsAdded = false; if (key != null) { if (accAnnotations != null && accAnnotations.containsKey(key)) { Vector vv = (Vector) accAnnotations.get(key); for (int ii = 0; ii < vv.size(); ii++) { annotsAdded = true; AlignmentAnnotation an = (AlignmentAnnotation) vv .elementAt(ii); seqO.addAlignmentAnnotation(an); annotations.add(an); } } } Enumeration j = content.keys(); while (j.hasMoreElements()) { String desc = j.nextElement().toString(); if (ANNOTATION.equals(desc) && annotsAdded) { // don't add features if we already added an annotation row continue; } String ns = content.get(desc).toString(); char[] byChar = ns.toCharArray(); for (int k = 0; k < byChar.length; k++) { char c = byChar[k]; if (!(c == ' ' || c == '_' || c == '-' || c == '.')) // PFAM // uses // '.' // for // feature // background { int new_pos = posmap[k]; // look up nearest seqeunce // position to this column SequenceFeature feat = new SequenceFeature(type, desc, new_pos, new_pos, null); seqO.addSequenceFeature(feat); } } } } } // garbage collect // logger.debug("Adding seq " + acc + " from " + start + " to " + end // + ": " + seq); this.seqs.addElement(seqO); } return; // finished parsing this segment of source } else if (!r.search(line)) { // System.err.println("Found sequence line: " + line); // Split sequence in sequence and accession parts if (!x.search(line)) { // logger.error("Could not parse sequence line: " + line); throw new IOException(MessageManager.formatMessage( "exception.couldnt_parse_sequence_line", new String[] { line })); } String ns = seqs.get(x.stringMatched(1)); if (ns == null) { ns = ""; } ns += x.stringMatched(2); seqs.put(x.stringMatched(1), ns); } else { String annType = r.stringMatched(1); String annContent = r.stringMatched(2); // System.err.println("type:" + annType + " content: " + annContent); if (annType.equals("GF")) { /* * Generic per-File annotation, free text Magic features: #=GF NH * #=GF TN Pfam descriptions: 7. DESCRIPTION OF FIELDS * * Compulsory fields: ------------------ * * AC Accession number: Accession number in form PFxxxxx.version or * PBxxxxxx. ID Identification: One word name for family. DE * Definition: Short description of family. AU Author: Authors of the * entry. SE Source of seed: The source suggesting the seed members * belong to one family. GA Gathering method: Search threshold to * build the full alignment. TC Trusted Cutoff: Lowest sequence score * and domain score of match in the full alignment. NC Noise Cutoff: * Highest sequence score and domain score of match not in full * alignment. TP Type: Type of family -- presently Family, Domain, * Motif or Repeat. SQ Sequence: Number of sequences in alignment. AM * Alignment Method The order ls and fs hits are aligned to the model * to build the full align. // End of alignment. * * Optional fields: ---------------- * * DC Database Comment: Comment about database reference. DR Database * Reference: Reference to external database. RC Reference Comment: * Comment about literature reference. RN Reference Number: Reference * Number. RM Reference Medline: Eight digit medline UI number. RT * Reference Title: Reference Title. RA Reference Author: Reference * Author RL Reference Location: Journal location. PI Previous * identifier: Record of all previous ID lines. KW Keywords: Keywords. * CC Comment: Comments. NE Pfam accession: Indicates a nested domain. * NL Location: Location of nested domains - sequence ID, start and * end of insert. * * Obsolete fields: ----------- AL Alignment method of seed: The * method used to align the seed members. */ // Let's save the annotations, maybe we'll be able to do something // with them later... Regex an = new Regex("(\\w+)\\s*(.*)"); if (an.search(annContent)) { if (an.stringMatched(1).equals("NH")) { treeString.append(an.stringMatched(2)); } else if (an.stringMatched(1).equals("TN")) { if (treeString.length() > 0) { if (treeName == null) { treeName = "Tree " + (getTreeCount() + 1); } addNewickTree(treeName, treeString.toString()); } treeName = an.stringMatched(2); treeString = new StringBuffer(); } // TODO: JAL-3532 - this is where GF comments and database // references are lost // suggest overriding this method for Stockholm files to catch and // properly // process CC, DR etc into multivalued properties setAlignmentProperty(an.stringMatched(1), an.stringMatched(2)); } } else if (annType.equals("GS")) { // Generic per-Sequence annotation, free text /* * Pfam uses these features: Feature Description --------------------- * ----------- AC ACcession number DE * DEscription DR ; ; Database Reference OS * OrganiSm (species) OC Organism Classification (clade, etc.) * LO Look (Color, etc.) */ if (s.search(annContent)) { String acc = s.stringMatched(1); String type = s.stringMatched(2); String content = s.stringMatched(3); // TODO: store DR in a vector. // TODO: store AC according to generic file db annotation. Hashtable ann; if (seqAnn.containsKey(acc)) { ann = (Hashtable) seqAnn.get(acc); } else { ann = new Hashtable(); } ann.put(type, content); seqAnn.put(acc, ann); } else { // throw new IOException("Error parsing " + line); System.err.println(">> missing annotation: " + line); } } else if (annType.equals("GC")) { // Generic per-Column annotation, exactly 1 char per column // always need a label. if (x.search(annContent)) { // parse out and create alignment annotation directly. parseAnnotationRow(annotations, x.stringMatched(1), x.stringMatched(2)); } } else if (annType.equals("GR")) { // Generic per-Sequence AND per-Column markup, exactly 1 char per // column /* * Feature Description Markup letters ------- ----------- * -------------- SS Secondary Structure [HGIEBTSCX] SA Surface * Accessibility [0-9X] (0=0%-10%; ...; 9=90%-100%) TM TransMembrane * [Mio] PP Posterior Probability [0-9*] (0=0.00-0.05; 1=0.05-0.15; * *=0.95-1.00) LI LIgand binding [*] AS Active Site [*] IN INtron (in * or after) [0-2] */ if (s.search(annContent)) { String acc = s.stringMatched(1); String type = s.stringMatched(2); String oseq = s.stringMatched(3); /* * copy of annotation field that may be processed into whitespace chunks */ String seq = new String(oseq); Hashtable ann; // Get an object with all the annotations for this sequence if (seqAnn.containsKey(acc)) { // logger.debug("Found annotations for " + acc); ann = (Hashtable) seqAnn.get(acc); } else { // logger.debug("Creating new annotations holder for " + acc); ann = new Hashtable(); seqAnn.put(acc, ann); } // // start of block for appending annotation lines for wrapped // stokchholm file // TODO test structure, call parseAnnotationRow with vector from // hashtable for specific sequence Hashtable features; // Get an object with all the content for an annotation if (ann.containsKey("features")) { // logger.debug("Found features for " + acc); features = (Hashtable) ann.get("features"); } else { // logger.debug("Creating new features holder for " + acc); features = new Hashtable(); ann.put("features", features); } Hashtable content; if (features.containsKey(this.id2type(type))) { // logger.debug("Found content for " + this.id2type(type)); content = (Hashtable) features.get(this.id2type(type)); } else { // logger.debug("Creating new content holder for " + // this.id2type(type)); content = new Hashtable(); features.put(this.id2type(type), content); } String ns = (String) content.get(ANNOTATION); if (ns == null) { ns = ""; } // finally, append the annotation line ns += seq; content.put(ANNOTATION, ns); // // end of wrapped annotation block. // // Now a new row is created with the current set of data Hashtable strucAnn; if (seqAnn.containsKey(acc)) { strucAnn = (Hashtable) seqAnn.get(acc); } else { strucAnn = new Hashtable(); } Vector newStruc = new Vector<>(); parseAnnotationRow(newStruc, type, ns); for (AlignmentAnnotation alan : newStruc) { alan.visible = false; } // new annotation overwrites any existing annotation... strucAnn.put(type, newStruc); seqAnn.put(acc, strucAnn); } // } else { System.err.println( "Warning - couldn't parse sequence annotation row line:\n" + line); // throw new IOException("Error parsing " + line); } } else { throw new IOException(MessageManager.formatMessage( "exception.unknown_annotation_detected", new String[] { annType, annContent })); } } } if (treeString.length() > 0) { if (treeName == null) { treeName = "Tree " + (1 + getTreeCount()); } addNewickTree(treeName, treeString.toString()); } } /** * Demangle an accession string and guess the originating sequence database * for a given sequence * * @param seqO * sequence to be annotated * @param dbr * Accession string for sequence * @param dbsource * source database for alignment (PFAM or RFAM) */ private void guessDatabaseFor(Sequence seqO, String dbr, String dbsource) { DBRefEntry dbrf = null; List dbrs = new ArrayList<>(); String seqdb = "Unknown", sdbac = "" + dbr; int st = -1, en = -1, p; if ((st = sdbac.indexOf("/")) > -1) { String num, range = sdbac.substring(st + 1); sdbac = sdbac.substring(0, st); if ((p = range.indexOf("-")) > -1) { p++; if (p < range.length()) { num = range.substring(p).trim(); try { en = Integer.parseInt(num); } catch (NumberFormatException x) { // could warn here that index is invalid en = -1; } } } else { p = range.length(); } num = range.substring(0, p).trim(); try { st = Integer.parseInt(num); } catch (NumberFormatException x) { // could warn here that index is invalid st = -1; } } if (dbsource == null) { // make up an origin based on whether the sequence looks like it is // nucleotide // or protein dbsource = (seqO.isProtein()) ? "PFAM" : "RFAM"; } if (dbsource.equals("PFAM")) { seqdb = "UNIPROT"; if (sdbac.indexOf(".") > -1) { // strip of last subdomain sdbac = sdbac.substring(0, sdbac.indexOf(".")); dbrf = jalview.util.DBRefUtils.parseToDbRef(seqO, seqdb, dbsource, sdbac); if (dbrf != null) { dbrs.add(dbrf); } } dbrf = jalview.util.DBRefUtils.parseToDbRef(seqO, dbsource, dbsource, dbr); if (dbr != null) { dbrs.add(dbrf); } } else { seqdb = "EMBL"; // total guess - could be ENA, or something else these // days if (sdbac.indexOf(".") > -1) { // strip off last subdomain sdbac = sdbac.substring(0, sdbac.indexOf(".")); dbrf = jalview.util.DBRefUtils.parseToDbRef(seqO, seqdb, dbsource, sdbac); if (dbrf != null) { dbrs.add(dbrf); } } dbrf = jalview.util.DBRefUtils.parseToDbRef(seqO, dbsource, dbsource, dbr); if (dbrf != null) { dbrs.add(dbrf); } } if (st != -1 && en != -1) { for (DBRefEntry d : dbrs) { jalview.util.MapList mp = new jalview.util.MapList( new int[] { seqO.getStart(), seqO.getEnd() }, new int[] { st, en }, 1, 1); jalview.datamodel.Mapping mping = new Mapping(mp); d.setMap(mping); } } } protected static AlignmentAnnotation parseAnnotationRow( Vector annotation, String label, String annots) { String convert1, convert2 = null; // convert1 = OPEN_PAREN.replaceAll(annots); // convert2 = CLOSE_PAREN.replaceAll(convert1); // annots = convert2; String type = label; if (label.contains("_cons")) { type = (label.indexOf("_cons") == label.length() - 5) ? label.substring(0, label.length() - 5) : label; } boolean ss = false, posterior = false; type = id2type(type); boolean isrnass = false; if (type.equalsIgnoreCase("secondary structure")) { ss = true; isrnass = !NOT_RNASS.search(annots); // sorry about the double negative // here (it's easier for dealing with // other non-alpha-non-brace chars) } if (type.equalsIgnoreCase("posterior probability")) { posterior = true; } // decide on secondary structure or not. Annotation[] els = new Annotation[annots.length()]; for (int i = 0; i < annots.length(); i++) { String pos = annots.substring(i, i + 1); Annotation ann; ann = new Annotation(pos, "", ' ', 0f); // 0f is 'valid' null - will not // be written out if (ss) { // if (" .-_".indexOf(pos) == -1) { if (isrnass && RNASS_BRACKETS.indexOf(pos) >= 0) { ann.secondaryStructure = Rna.getRNASecStrucState(pos).charAt(0); ann.displayCharacter = "" + pos.charAt(0); } else { ann.secondaryStructure = ResidueProperties.getDssp3state(pos) .charAt(0); if (ann.secondaryStructure == pos.charAt(0)) { ann.displayCharacter = ""; // null; // " "; } else { ann.displayCharacter = " " + ann.displayCharacter; } } } } if (posterior && !ann.isWhitespace() && !Comparison.isGap(pos.charAt(0))) { float val = 0; // symbol encodes values - 0..*==0..10 if (pos.charAt(0) == '*') { val = 10; } else { val = pos.charAt(0) - '0'; if (val > 9) { val = 10; } } ann.value = val; } els[i] = ann; } AlignmentAnnotation annot = null; Enumeration e = annotation.elements(); while (e.hasMoreElements()) { annot = e.nextElement(); if (annot.label.equals(type)) { break; } annot = null; } if (annot == null) { annot = new AlignmentAnnotation(type, type, els); annotation.addElement(annot); } else { Annotation[] anns = new Annotation[annot.annotations.length + els.length]; System.arraycopy(annot.annotations, 0, anns, 0, annot.annotations.length); System.arraycopy(els, 0, anns, annot.annotations.length, els.length); annot.annotations = anns; // System.out.println("else: "); } return annot; } private String dbref_to_ac_record(DBRefEntry ref) { return ref.getSource().toString() + " ; " + ref.getAccessionId().toString(); } @Override public String print(SequenceI[] s, boolean jvSuffix) { out = new StringBuffer(); out.append("# STOCKHOLM 1.0"); out.append(newline); // find max length of id int max = 0; int maxid = 0; int in = 0; int slen = s.length; SequenceI seq; Hashtable dataRef = null; boolean isAA = s[in].isProtein(); while ((in < slen) && ((seq = s[in]) != null)) { String tmp = printId(seq, jvSuffix); max = Math.max(max, seq.getLength()); if (tmp.length() > maxid) { maxid = tmp.length(); } List seqrefs = seq.getDBRefs(); int ndb; if (seqrefs != null && (ndb = seqrefs.size()) > 0) { if (dataRef == null) { dataRef = new Hashtable<>(); } List primrefs = seq.getPrimaryDBRefs(); if (primrefs.size() >= 1) { dataRef.put(tmp, dbref_to_ac_record(primrefs.get(0))); } else { for (int idb = 0; idb < seq.getDBRefs().size(); idb++) { DBRefEntry dbref = seq.getDBRefs().get(idb); dataRef.put(tmp, dbref_to_ac_record(dbref)); // if we put in a uniprot or EMBL record then we're done: if (isAA && DBRefSource.UNIPROT .equals(DBRefUtils.getCanonicalName(dbref.getSource()))) { break; } if (!isAA && DBRefSource.EMBL .equals(DBRefUtils.getCanonicalName(dbref.getSource()))) { break; } } } } in++; } maxid += 9; int i = 0; // output database type if (al.getProperties() != null) { if (!al.getProperties().isEmpty()) { Enumeration key = al.getProperties().keys(); Enumeration val = al.getProperties().elements(); while (key.hasMoreElements()) { out.append("#=GF " + key.nextElement() + " " + val.nextElement()); out.append(newline); } } } // output database accessions if (dataRef != null) { Enumeration en = dataRef.keys(); while (en.hasMoreElements()) { Object idd = en.nextElement(); String type = dataRef.remove(idd); out.append(new Format("%-" + (maxid - 2) + "s") .form("#=GS " + idd.toString() + " ")); if (isAA && type.contains("UNIPROT") || (!isAA && type.contains("EMBL"))) { out.append(" AC " + type.substring(type.indexOf(";") + 1)); } else { out.append(" DR " + type + " "); } out.append(newline); } } // output annotations while (i < slen && (seq = s[i]) != null) { AlignmentAnnotation[] alAnot = seq.getAnnotation(); if (alAnot != null) { Annotation[] ann; for (int j = 0, nj = alAnot.length; j < nj; j++) { String key = type2id(alAnot[j].label); boolean isrna = alAnot[j].isValidStruc(); if (isrna) { // hardwire to secondary structure if there is RNA secondary // structure on the annotation key = "SS"; } if (key == null) { continue; } // out.append("#=GR "); out.append(new Format("%-" + maxid + "s").form( "#=GR " + printId(seq, jvSuffix) + " " + key + " ")); ann = alAnot[j].annotations; String sseq = ""; for (int k = 0, nk = ann.length; k < nk; k++) { sseq += outputCharacter(key, k, isrna, ann, seq); } out.append(sseq); out.append(newline); } } out.append(new Format("%-" + maxid + "s") .form(printId(seq, jvSuffix) + " ")); out.append(seq.getSequenceAsString()); out.append(newline); i++; } // alignment annotation AlignmentAnnotation aa; AlignmentAnnotation[] an = al.getAlignmentAnnotation(); if (an != null) { for (int ia = 0, na = an.length; ia < na; ia++) { aa = an[ia]; if (aa.autoCalculated || !aa.visible || aa.sequenceRef != null) { continue; } String sseq = ""; String label; String key = ""; if (aa.label.equals("seq")) { label = "seq_cons"; } else { key = type2id(aa.label.toLowerCase(Locale.ROOT)); if (key == null) { label = aa.label; } else { label = key + "_cons"; } } if (label == null) { label = aa.label; } label = label.replace(" ", "_"); out.append( new Format("%-" + maxid + "s").form("#=GC " + label + " ")); boolean isrna = aa.isValidStruc(); for (int j = 0, nj = aa.annotations.length; j < nj; j++) { sseq += outputCharacter(key, j, isrna, aa.annotations, null); } out.append(sseq); out.append(newline); } } out.append("//"); out.append(newline); return out.toString(); } /** * add an annotation character to the output row * * @param seq * @param key * @param k * @param isrna * @param ann * @param sequenceI */ private char outputCharacter(String key, int k, boolean isrna, Annotation[] ann, SequenceI sequenceI) { char seq = ' '; Annotation annot = ann[k]; String ch = (annot == null) ? ((sequenceI == null) ? "-" : Character.toString(sequenceI.getCharAt(k))) : (annot.displayCharacter == null ? String.valueOf(annot.secondaryStructure) : annot.displayCharacter); if (ch == null) { ch = " "; } if (key != null && key.equals("SS")) { char ssannotchar = ' '; boolean charset = false; if (annot == null) { // sensible gap character ssannotchar = ' '; charset = true; } else { // valid secondary structure AND no alternative label (e.g. ' B') if (annot.secondaryStructure > ' ' && ch.length() < 2) { ssannotchar = annot.secondaryStructure; charset = true; } } if (charset) { return (ssannotchar == ' ' && isrna) ? '.' : ssannotchar; } } if (ch.length() == 0) { seq = '.'; } else if (ch.length() == 1) { seq = ch.charAt(0); } else if (ch.length() > 1) { seq = ch.charAt(1); } return (seq == ' ' && key != null && key.equals("SS") && isrna) ? '.' : seq; } public String print() { out = new StringBuffer(); out.append("# STOCKHOLM 1.0"); out.append(newline); print(getSeqsAsArray(), false); out.append("//"); out.append(newline); return out.toString(); } private static Hashtable typeIds = null; static { if (typeIds == null) { typeIds = new Hashtable(); typeIds.put("SS", "Secondary Structure"); typeIds.put("SA", "Surface Accessibility"); typeIds.put("TM", "transmembrane"); typeIds.put("PP", "Posterior Probability"); typeIds.put("LI", "ligand binding"); typeIds.put("AS", "active site"); typeIds.put("IN", "intron"); typeIds.put("IR", "interacting residue"); typeIds.put("AC", "accession"); typeIds.put("OS", "organism"); typeIds.put("CL", "class"); typeIds.put("DE", "description"); typeIds.put("DR", "reference"); typeIds.put("LO", "look"); typeIds.put("RF", "Reference Positions"); } } protected static String id2type(String id) { if (typeIds.containsKey(id)) { return (String) typeIds.get(id); } System.err.println( "Warning : Unknown Stockholm annotation type code " + id); return id; } protected static String type2id(String type) { String key = null; Enumeration e = typeIds.keys(); while (e.hasMoreElements()) { Object ll = e.nextElement(); if (typeIds.get(ll).toString().equalsIgnoreCase(type)) { key = (String) ll; break; } } if (key != null) { return key; } System.err.println( "Warning : Unknown Stockholm annotation type: " + type); return key; } /** * make a friendly ID string. * * @param dataName * @return truncated dataName to after last '/' */ private String safeName(String dataName) { int b = 0; while ((b = dataName.indexOf("/")) > -1 && b < dataName.length()) { dataName = dataName.substring(b + 1).trim(); } int e = (dataName.length() - dataName.indexOf(".")) + 1; dataName = dataName.substring(1, e).trim(); return dataName; } }