X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;f=src%2Fjalview%2Fws%2Fsifts%2FSiftsClient.java;h=ae58082ae2c46a53e01488a7e15a6fa60e340d0c;hb=31df3f13e3ab1ac158ec576d691fa860e9f6dd4b;hp=e85edd24d122f030f81c4a20f377af6b4054ce7f;hpb=290f1ace41a61281440573d87f8415e08978360a;p=jalview.git diff --git a/src/jalview/ws/sifts/SiftsClient.java b/src/jalview/ws/sifts/SiftsClient.java index e85edd2..ae58082 100644 --- a/src/jalview/ws/sifts/SiftsClient.java +++ b/src/jalview/ws/sifts/SiftsClient.java @@ -20,25 +20,6 @@ */ package jalview.ws.sifts; -import jalview.analysis.AlignSeq; -import jalview.api.DBRefEntryI; -import jalview.api.SiftsClientI; -import jalview.datamodel.DBRefEntry; -import jalview.datamodel.DBRefSource; -import jalview.datamodel.SequenceI; -import jalview.io.StructureFile; -import jalview.schemes.ResidueProperties; -import jalview.structure.StructureMapping; -import jalview.util.DBRefUtils; -import jalview.util.Format; -import jalview.xml.binding.sifts.Entry; -import jalview.xml.binding.sifts.Entry.Entity; -import jalview.xml.binding.sifts.Entry.Entity.Segment; -import jalview.xml.binding.sifts.Entry.Entity.Segment.ListMapRegion.MapRegion; -import jalview.xml.binding.sifts.Entry.Entity.Segment.ListResidue.Residue; -import jalview.xml.binding.sifts.Entry.Entity.Segment.ListResidue.Residue.CrossRefDb; -import jalview.xml.binding.sifts.Entry.Entity.Segment.ListResidue.Residue.ResidueDetail; - import java.io.File; import java.io.FileInputStream; import java.io.FileOutputStream; @@ -64,15 +45,45 @@ import java.util.TreeMap; import java.util.zip.GZIPInputStream; import javax.xml.bind.JAXBContext; +import javax.xml.bind.JAXBElement; import javax.xml.bind.Unmarshaller; import javax.xml.stream.XMLInputFactory; import javax.xml.stream.XMLStreamReader; -import MCview.Atom; -import MCview.PDBChain; +import jalview.analysis.AlignSeq; +import jalview.analysis.scoremodels.ScoreMatrix; +import jalview.analysis.scoremodels.ScoreModels; +import jalview.api.DBRefEntryI; +import jalview.api.SiftsClientI; +import jalview.datamodel.DBRefEntry; +import jalview.datamodel.DBRefSource; +import jalview.datamodel.SequenceI; +import jalview.io.BackupFiles; +import jalview.io.StructureFile; +import jalview.schemes.ResidueProperties; +import jalview.structure.StructureMapping; +import jalview.util.Comparison; +import jalview.util.DBRefUtils; +import jalview.util.Format; +import jalview.util.Platform; +import jalview.xml.binding.sifts.Entry; +import jalview.xml.binding.sifts.Entry.Entity; +import jalview.xml.binding.sifts.Entry.Entity.Segment; +import jalview.xml.binding.sifts.Entry.Entity.Segment.ListMapRegion.MapRegion; +import jalview.xml.binding.sifts.Entry.Entity.Segment.ListResidue.Residue; +import jalview.xml.binding.sifts.Entry.Entity.Segment.ListResidue.Residue.CrossRefDb; +import jalview.xml.binding.sifts.Entry.Entity.Segment.ListResidue.Residue.ResidueDetail; +import mc_view.Atom; +import mc_view.PDBChain; public class SiftsClient implements SiftsClientI { + /* + * for use in mocking out file fetch for tests only + * - reset to null after testing! + */ + private static File mockSiftsFile; + private Entry siftsEntry; private StructureFile pdb; @@ -83,14 +94,24 @@ public class SiftsClient implements SiftsClientI private CoordinateSys seqCoordSys = CoordinateSys.UNIPROT; + /** + * PDB sequence position to sequence coordinate mapping as derived from SIFTS + * record for the identified SeqCoordSys Used for lift-over from sequence + * derived from PDB (with first extracted PDBRESNUM as 'start' to the sequence + * being annotated with PDB data + */ + private jalview.datamodel.Mapping seqFromPdbMapping; + private static final int BUFFER_SIZE = 4096; - public static final int UNASSIGNED = -1; + public static final int UNASSIGNED = Integer.MIN_VALUE; private static final int PDB_RES_POS = 0; private static final int PDB_ATOM_POS = 1; + private static final int PDBE_POS = 2; + private static final String NOT_OBSERVED = "Not_Observed"; private static final String SIFTS_FTP_BASE_URL = "http://ftp.ebi.ac.uk/pub/databases/msd/sifts/xml/"; @@ -104,6 +125,7 @@ public class SiftsClient implements SiftsClientI private enum CoordinateSys { UNIPROT("UniProt"), PDB("PDBresnum"), PDBe("PDBe"); + private String name; private CoordinateSys(String name) @@ -119,8 +141,9 @@ public class SiftsClient implements SiftsClientI private enum ResidueDetailType { - NAME_SEC_STRUCTURE("nameSecondaryStructure"), CODE_SEC_STRUCTURE( - "codeSecondaryStructure"), ANNOTATION("Annotation"); + NAME_SEC_STRUCTURE("nameSecondaryStructure"), + CODE_SEC_STRUCTURE("codeSecondaryStructure"), ANNOTATION("Annotation"); + private String code; private ResidueDetailType(String code) @@ -168,7 +191,8 @@ public class SiftsClient implements SiftsClientI XMLStreamReader streamReader = XMLInputFactory.newInstance() .createXMLStreamReader(gzis); Unmarshaller um = jc.createUnmarshaller(); - return (Entry) um.unmarshal(streamReader); + JAXBElement jbe = um.unmarshal(streamReader, Entry.class); + return jbe.getValue(); } catch (Exception e) { e.printStackTrace(); @@ -186,6 +210,14 @@ public class SiftsClient implements SiftsClientI */ public static File getSiftsFile(String pdbId) throws SiftsException { + /* + * return mocked file if it has been set + */ + if (mockSiftsFile != null) + { + return mockSiftsFile; + } + String siftsFileName = SiftsSettings.getSiftDownloadDirectory() + pdbId.toLowerCase() + ".xml.gz"; File siftsFile = new File(siftsFileName); @@ -198,7 +230,7 @@ public class SiftsClient implements SiftsClientI SiftsSettings.getCacheThresholdInDays())) { File oldSiftsFile = new File(siftsFileName + "_old"); - siftsFile.renameTo(oldSiftsFile); + BackupFiles.moveFileToFile(siftsFile, oldSiftsFile); try { siftsFile = downloadSiftsFile(pdbId.toLowerCase()); @@ -207,10 +239,14 @@ public class SiftsClient implements SiftsClientI } catch (IOException e) { e.printStackTrace(); - oldSiftsFile.renameTo(siftsFile); + BackupFiles.moveFileToFile(oldSiftsFile, siftsFile); return new File(siftsFileName); } } + else + { + return siftsFile; + } } try { @@ -240,8 +276,9 @@ public class SiftsClient implements SiftsClientI try { attr = Files.readAttributes(filePath, BasicFileAttributes.class); - diffInDays = (int) ((new Date().getTime() - attr.lastModifiedTime() - .toMillis()) / (1000 * 60 * 60 * 24)); + diffInDays = (int) ((new Date().getTime() + - attr.lastModifiedTime().toMillis()) + / (1000 * 60 * 60 * 24)); // System.out.println("Diff in days : " + diffInDays); } catch (IOException e) { @@ -258,8 +295,8 @@ public class SiftsClient implements SiftsClientI * @throws SiftsException * @throws IOException */ - public static File downloadSiftsFile(String pdbId) throws SiftsException, - IOException + public static File downloadSiftsFile(String pdbId) + throws SiftsException, IOException { if (pdbId.contains(".cif")) { @@ -267,20 +304,35 @@ public class SiftsClient implements SiftsClientI } String siftFile = pdbId + ".xml.gz"; String siftsFileFTPURL = SIFTS_FTP_BASE_URL + siftFile; - String downloadedSiftsFile = SiftsSettings.getSiftDownloadDirectory() - + siftFile; - File siftsDownloadDir = new File( - SiftsSettings.getSiftDownloadDirectory()); - if (!siftsDownloadDir.exists()) + + /* + * Download the file from URL to either + * Java: directory of cached downloaded SIFTS files + * Javascript: temporary 'file' (in-memory cache) + */ + File downloadTo = null; + if (Platform.isJS()) { - siftsDownloadDir.mkdirs(); + downloadTo = File.createTempFile(siftFile, ".xml.gz"); } + else + { + downloadTo = new File( + SiftsSettings.getSiftDownloadDirectory() + siftFile); + File siftsDownloadDir = new File( + SiftsSettings.getSiftDownloadDirectory()); + if (!siftsDownloadDir.exists()) + { + siftsDownloadDir.mkdirs(); + } + } + // System.out.println(">> Download ftp url : " + siftsFileFTPURL); + // long now = System.currentTimeMillis(); URL url = new URL(siftsFileFTPURL); URLConnection conn = url.openConnection(); InputStream inputStream = conn.getInputStream(); - FileOutputStream outputStream = new FileOutputStream( - downloadedSiftsFile); + FileOutputStream outputStream = new FileOutputStream(downloadTo); byte[] buffer = new byte[BUFFER_SIZE]; int bytesRead = -1; while ((bytesRead = inputStream.read(buffer)) != -1) @@ -289,8 +341,9 @@ public class SiftsClient implements SiftsClientI } outputStream.close(); inputStream.close(); - // System.out.println(">>> File downloaded : " + downloadedSiftsFile); - return new File(downloadedSiftsFile); + // System.out.println(">>> File downloaded : " + downloadedSiftsFile + // + " took " + (System.currentTimeMillis() - now) + "ms"); + return downloadTo; } /** @@ -337,11 +390,11 @@ public class SiftsClient implements SiftsClientI { continue; } - String canonicalSource = DBRefUtils.getCanonicalName(dbRef - .getSource()); + String canonicalSource = DBRefUtils + .getCanonicalName(dbRef.getSource()); if (isValidDBRefEntry(dbRef) - && (canonicalSource.equalsIgnoreCase(DBRefSource.UNIPROT) || canonicalSource - .equalsIgnoreCase(DBRefSource.PDB))) + && (canonicalSource.equalsIgnoreCase(DBRefSource.UNIPROT) + || canonicalSource.equalsIgnoreCase(DBRefSource.PDB))) { return dbRef; } @@ -389,6 +442,11 @@ public class SiftsClient implements SiftsClientI public StructureMapping getSiftsStructureMapping(SequenceI seq, String pdbFile, String chain) throws SiftsException { + SequenceI aseq = seq; + while (seq.getDatasetSequence() != null) + { + seq = seq.getDatasetSequence(); + } structId = (chain == null) ? pdbId : pdbId + "|" + chain; System.out.println("Getting SIFTS mapping for " + structId + ": seq " + seq.getName()); @@ -411,8 +469,9 @@ public class SiftsClient implements SiftsClientI HashMap mapping = getGreedyMapping(chain, seq, ps); String mappingOutput = mappingDetails.toString(); - StructureMapping siftsMapping = new StructureMapping(seq, pdbFile, - pdbId, chain, mapping, mappingOutput); + StructureMapping siftsMapping = new StructureMapping(aseq, pdbFile, + pdbId, chain, mapping, mappingOutput, seqFromPdbMapping); + return siftsMapping; } @@ -420,8 +479,8 @@ public class SiftsClient implements SiftsClientI public HashMap getGreedyMapping(String entityId, SequenceI seq, java.io.PrintStream os) throws SiftsException { - List omitNonObserved = new ArrayList(); - int nonObservedShiftIndex = 0; + List omitNonObserved = new ArrayList<>(); + int nonObservedShiftIndex = 0, pdbeNonObserved = 0; // System.out.println("Generating mappings for : " + entityId); Entity entity = null; entity = getEntityById(entityId); @@ -452,7 +511,7 @@ public class SiftsClient implements SiftsClientI TreeMap resNumMap = new TreeMap(); List segments = entity.getSegment(); SegmentHelperPojo shp = new SegmentHelperPojo(seq, mapping, resNumMap, - omitNonObserved, nonObservedShiftIndex); + omitNonObserved, nonObservedShiftIndex, pdbeNonObserved); processSegments(segments, shp); try { @@ -472,25 +531,76 @@ public class SiftsClient implements SiftsClientI if (mapping.isEmpty()) { - throw new SiftsException( - "SIFTS mapping failed - falling back on Needleman-Wunsch"); + throw new SiftsException("SIFTS mapping failed"); } + // also construct a mapping object between the seq-coord sys and the PDB + // seq's coord sys Integer[] keys = mapping.keySet().toArray(new Integer[0]); Arrays.sort(keys); seqStart = keys[0]; seqEnd = keys[keys.length - 1]; - + List from = new ArrayList<>(), to = new ArrayList<>(); + int[] _cfrom = null, _cto = null; String matchedSeq = originalSeq; - if (seqStart != UNASSIGNED) + if (seqStart != UNASSIGNED) // fixme! seqStart can map to -1 for a pdb + // sequence that starts <-1 { + for (int seqps : keys) + { + int pdbpos = mapping.get(seqps)[PDBE_POS]; + if (pdbpos == UNASSIGNED) + { + // not correct - pdbpos might be -1, but leave it for now + continue; + } + if (_cfrom == null || seqps != _cfrom[1] + 1) + { + _cfrom = new int[] { seqps, seqps }; + from.add(_cfrom); + _cto = null; // discontinuity + } + else + { + _cfrom[1] = seqps; + } + if (_cto == null || pdbpos != 1 + _cto[1]) + { + _cto = new int[] { pdbpos, pdbpos }; + to.add(_cto); + } + else + { + _cto[1] = pdbpos; + } + } + _cfrom = new int[from.size() * 2]; + _cto = new int[to.size() * 2]; + int p = 0; + for (int[] range : from) + { + _cfrom[p++] = range[0]; + _cfrom[p++] = range[1]; + } + ; + p = 0; + for (int[] range : to) + { + _cto[p++] = range[0]; + _cto[p++] = range[1]; + } + ; + + seqFromPdbMapping = new jalview.datamodel.Mapping(null, _cto, _cfrom, + 1, 1); pdbStart = mapping.get(seqStart)[PDB_RES_POS]; pdbEnd = mapping.get(seqEnd)[PDB_RES_POS]; int orignalSeqStart = seq.getStart(); if (orignalSeqStart >= 1) { - int subSeqStart = (seqStart >= orignalSeqStart) ? seqStart - - orignalSeqStart : 0; + int subSeqStart = (seqStart >= orignalSeqStart) + ? seqStart - orignalSeqStart + : 0; int subSeqEnd = seqEnd - (orignalSeqStart - 1); subSeqEnd = originalSeq.length() < subSeqEnd ? originalSeq.length() : subSeqEnd; @@ -511,13 +621,13 @@ public class SiftsClient implements SiftsClientI if (os != null) { MappingOutputPojo mop = new MappingOutputPojo(); - mop.setSeqStart(pdbStart); - mop.setSeqEnd(pdbEnd); + mop.setSeqStart(seqStart); + mop.setSeqEnd(seqEnd); mop.setSeqName(seq.getName()); mop.setSeqResidue(matchedSeq); - mop.setStrStart(seqStart); - mop.setStrEnd(seqEnd); + mop.setStrStart(pdbStart); + mop.setStrEnd(pdbEnd); mop.setStrName(structId); mop.setStrResidue(targetStrucSeqs.toString()); @@ -535,6 +645,8 @@ public class SiftsClient implements SiftsClientI TreeMap resNumMap = shp.getResNumMap(); List omitNonObserved = shp.getOmitNonObserved(); int nonObservedShiftIndex = shp.getNonObservedShiftIndex(); + int pdbeNonObservedCount = shp.getPdbeNonObserved(); + int firstPDBResNum = UNASSIGNED; for (Segment segment : segments) { // System.out.println("Mapping segments : " + segment.getSegId() + "\\"s @@ -542,6 +654,9 @@ public class SiftsClient implements SiftsClientI List residues = segment.getListResidue().getResidue(); for (Residue residue : residues) { + boolean isObserved = isResidueObserved(residue); + int pdbeIndex = getLeadingIntegerValue(residue.getDbResNum(), + UNASSIGNED); int currSeqIndex = UNASSIGNED; List cRefDbs = residue.getCrossRefDb(); CrossRefDb pdbRefDb = null; @@ -550,70 +665,119 @@ public class SiftsClient implements SiftsClientI if (cRefDb.getDbSource().equalsIgnoreCase(DBRefSource.PDB)) { pdbRefDb = cRefDb; - } - if (cRefDb.getDbCoordSys() - .equalsIgnoreCase(seqCoordSys.getName()) - && isAccessionMatched(cRefDb.getDbAccessionId())) - { - String resNumIndexString = cRefDb.getDbResNum() - .equalsIgnoreCase("None") ? String.valueOf(UNASSIGNED) - : cRefDb.getDbResNum(); - try + if (firstPDBResNum == UNASSIGNED) { - currSeqIndex = Integer.valueOf(resNumIndexString); - } catch (NumberFormatException nfe) + firstPDBResNum = getLeadingIntegerValue(cRefDb.getDbResNum(), + UNASSIGNED); + } + else { - currSeqIndex = Integer.valueOf(resNumIndexString - .split("[a-zA-Z]")[0]); - continue; + if (isObserved) + { + // after we find the first observed residue we just increment + firstPDBResNum++; + } } + } + if (cRefDb.getDbCoordSys().equalsIgnoreCase(seqCoordSys.getName()) + && isAccessionMatched(cRefDb.getDbAccessionId())) + { + currSeqIndex = getLeadingIntegerValue(cRefDb.getDbResNum(), + UNASSIGNED); if (pdbRefDb != null) { break;// exit loop if pdb and uniprot are already found } } } - if (currSeqIndex == UNASSIGNED) + if (!isObserved) { - continue; + ++pdbeNonObservedCount; } - if (currSeqIndex >= seq.getStart() && currSeqIndex <= seq.getEnd()) + if (seqCoordSys == seqCoordSys.PDB) // FIXME: is seqCoordSys ever PDBe + // ??? { - int resNum; - try - { - resNum = (pdbRefDb == null) ? Integer.valueOf(residue - .getDbResNum()) : Integer.valueOf(pdbRefDb - .getDbResNum()); - } catch (NumberFormatException nfe) + // if the sequence has a primary reference to the PDB, then we are + // dealing with a sequence extracted directly from the PDB. In that + // case, numbering is PDBe - non-observed residues + currSeqIndex = seq.getStart() - 1 + pdbeIndex; + } + if (!isObserved) + { + if (seqCoordSys != CoordinateSys.UNIPROT) // FIXME: PDB or PDBe only + // here { - resNum = (pdbRefDb == null) ? Integer.valueOf(residue - .getDbResNum()) : Integer.valueOf(pdbRefDb - .getDbResNum().split("[a-zA-Z]")[0]); - continue; + // mapping to PDB or PDBe so we need to bookkeep for the + // non-observed + // SEQRES positions + omitNonObserved.add(currSeqIndex); + ++nonObservedShiftIndex; } + } + if (currSeqIndex == UNASSIGNED) + { + // change in logic - unobserved residues with no currSeqIndex + // corresponding are still counted in both nonObservedShiftIndex and + // pdbeIndex... + continue; + } + // if (currSeqIndex >= seq.getStart() && currSeqIndex <= seqlength) // + // true + // numbering + // is + // not + // up + // to + // seq.getEnd() + { + + int resNum = (pdbRefDb == null) + ? getLeadingIntegerValue(residue.getDbResNum(), + UNASSIGNED) + : getLeadingIntegerValue(pdbRefDb.getDbResNum(), + UNASSIGNED); - if (isResidueObserved(residue) - || seqCoordSys == CoordinateSys.UNIPROT) + if (isObserved) { char resCharCode = ResidueProperties .getSingleCharacterCode(ResidueProperties .getCanonicalAminoAcid(residue.getDbResName())); resNumMap.put(currSeqIndex, String.valueOf(resCharCode)); + + int[] mappingcols = new int[] { Integer.valueOf(resNum), + UNASSIGNED, isObserved ? firstPDBResNum : UNASSIGNED }; + + mapping.put(currSeqIndex - nonObservedShiftIndex, mappingcols); } - else - { - omitNonObserved.add(currSeqIndex); - ++nonObservedShiftIndex; - } - mapping.put(currSeqIndex - nonObservedShiftIndex, new int[] { - Integer.valueOf(resNum), UNASSIGNED }); } } } } /** + * Get the leading integer part of a string that begins with an integer. + * + * @param input + * - the string input to process + * @param failValue + * - value returned if unsuccessful + * @return + */ + static int getLeadingIntegerValue(String input, int failValue) + { + if (input == null) + { + return failValue; + } + String[] parts = input.split("(?=\\D)(?<=\\d)"); + if (parts != null && parts.length > 0 && parts[0].matches("[0-9]+")) + { + return Integer.valueOf(parts[0]); + } + return failValue; + } + + /** * * @param chainId * Target chain to populate mapping of its atom positions. @@ -787,7 +951,8 @@ public class SiftsClient implements SiftsClientI */ public Entity getEntityByMostOptimalMatchedId(String chainId) { - // System.out.println("---> advanced greedy entityId matching block entered.."); + // System.out.println("---> advanced greedy entityId matching block + // entered.."); List entities = siftsEntry.getEntity(); SiftsEntitySortPojo[] sPojo = new SiftsEntitySortPojo[entities.size()]; int count = 0; @@ -827,6 +992,10 @@ public class SiftsClient implements SiftsClientI if (sPojo[0].entityId != null) { + if (sPojo[0].pid < 1) + { + return null; + } for (Entity entity : entities) { if (!entity.getEntityId().equalsIgnoreCase(sPojo[0].entityId)) @@ -839,8 +1008,8 @@ public class SiftsClient implements SiftsClientI return null; } - private class SiftsEntitySortPojo implements - Comparable + private class SiftsEntitySortPojo + implements Comparable { public String entityId; @@ -869,16 +1038,35 @@ public class SiftsClient implements SiftsClientI private int nonObservedShiftIndex; - public SegmentHelperPojo(SequenceI seq, - HashMap mapping, + /** + * count of number of 'not observed' positions in the PDB record's SEQRES + * (total number of residues with coordinates == length(SEQRES) - + * pdbeNonObserved + */ + private int pdbeNonObserved; + + public SegmentHelperPojo(SequenceI seq, HashMap mapping, TreeMap resNumMap, - List omitNonObserved, int nonObservedShiftIndex) + List omitNonObserved, int nonObservedShiftIndex, + int pdbeNonObserved) { setSeq(seq); setMapping(mapping); setResNumMap(resNumMap); setOmitNonObserved(omitNonObserved); setNonObservedShiftIndex(nonObservedShiftIndex); + setPdbeNonObserved(pdbeNonObserved); + + } + + public void setPdbeNonObserved(int pdbeNonObserved2) + { + this.pdbeNonObserved = pdbeNonObserved2; + } + + public int getPdbeNonObserved() + { + return pdbeNonObserved; } public SequenceI getSeq() @@ -930,10 +1118,11 @@ public class SiftsClient implements SiftsClientI { this.nonObservedShiftIndex = nonObservedShiftIndex; } + } @Override - public StringBuffer getMappingOutput(MappingOutputPojo mp) + public StringBuilder getMappingOutput(MappingOutputPojo mp) throws SiftsException { String seqRes = mp.getSeqResidue(); @@ -955,10 +1144,10 @@ public class SiftsClient implements SiftsClientI int nochunks = ((seqRes.length()) / len) + ((seqRes.length()) % len > 0 ? 1 : 0); // output mappings - StringBuffer output = new StringBuffer(); + StringBuilder output = new StringBuilder(512); output.append(NEWLINE); - output.append("Sequence \u27f7 Structure mapping details").append( - NEWLINE); + output.append("Sequence \u27f7 Structure mapping details") + .append(NEWLINE); output.append("Method: SIFTS"); output.append(NEWLINE).append(NEWLINE); @@ -976,12 +1165,13 @@ public class SiftsClient implements SiftsClientI output.append(String.valueOf(pdbEnd)); output.append(NEWLINE).append(NEWLINE); + ScoreMatrix pam250 = ScoreModels.getInstance().getPam250(); int matchedSeqCount = 0; for (int j = 0; j < nochunks; j++) { // Print the first aligned sequence - output.append(new Format("%" + (maxid) + "s").form(seqName)).append( - " "); + output.append(new Format("%" + (maxid) + "s").form(seqName)) + .append(" "); for (int i = 0; i < len; i++) { @@ -994,25 +1184,29 @@ public class SiftsClient implements SiftsClientI output.append(NEWLINE); output.append(new Format("%" + (maxid) + "s").form(" ")).append(" "); - // Print out the matching chars + /* + * 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++) { try { if ((i + (j * len)) < seqRes.length()) { - if (seqRes.charAt(i + (j * len)) == strRes - .charAt(i + (j * len)) - && !jalview.util.Comparison.isGap(seqRes.charAt(i - + (j * len)))) + char c1 = seqRes.charAt(i + (j * len)); + char c2 = strRes.charAt(i + (j * len)); + boolean sameChar = Comparison.isSameResidue(c1, c2, false); + if (sameChar && !Comparison.isGap(c1)) { matchedSeqCount++; output.append("|"); } else if (type.equals("pep")) { - if (ResidueProperties.getPAM250(seqRes.charAt(i + (j * len)), - strRes.charAt(i + (j * len))) > 0) + if (pam250.getPairwiseScore(c1, c2) > 0) { output.append("."); } @@ -1049,8 +1243,8 @@ public class SiftsClient implements SiftsClientI { throw new SiftsException(">>> Low PID detected for SIFTs mapping..."); } - output.append("Length of alignment = " + seqRes.length()).append( - NEWLINE); + output.append("Length of alignment = " + seqRes.length()) + .append(NEWLINE); output.append(new Format("Percentage ID = %2.2f").form(pid)); return output; } @@ -1085,4 +1279,9 @@ public class SiftsClient implements SiftsClientI return siftsEntry.getDbVersion(); } + public static void setMockSiftsFile(File file) + { + mockSiftsFile = file; + } + }