2 * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$)
3 * Copyright (C) $$Year-Rel$$ The Jalview Authors
5 * This file is part of Jalview.
7 * Jalview is free software: you can redistribute it and/or
8 * modify it under the terms of the GNU General Public License
9 * as published by the Free Software Foundation, either version 3
10 * of the License, or (at your option) any later version.
12 * Jalview is distributed in the hope that it will be useful, but
13 * WITHOUT ANY WARRANTY; without even the implied warranty
14 * of MERCHANTABILITY or FITNESS FOR A PARTICULAR
15 * PURPOSE. See the GNU General Public License for more details.
17 * You should have received a copy of the GNU General Public License
18 * along with Jalview. If not, see <http://www.gnu.org/licenses/>.
19 * The Jalview Authors are detailed in the 'AUTHORS' file.
21 package jalview.ws.sifts;
23 import jalview.analysis.AlignSeq;
24 import jalview.api.DBRefEntryI;
25 import jalview.api.SiftsClientI;
26 import jalview.datamodel.DBRefEntry;
27 import jalview.datamodel.DBRefSource;
28 import jalview.datamodel.SequenceI;
29 import jalview.io.StructureFile;
30 import jalview.schemes.ResidueProperties;
31 import jalview.structure.StructureMapping;
32 import jalview.util.Comparison;
33 import jalview.util.DBRefUtils;
34 import jalview.util.Format;
35 import jalview.xml.binding.sifts.Entry;
36 import jalview.xml.binding.sifts.Entry.Entity;
37 import jalview.xml.binding.sifts.Entry.Entity.Segment;
38 import jalview.xml.binding.sifts.Entry.Entity.Segment.ListMapRegion.MapRegion;
39 import jalview.xml.binding.sifts.Entry.Entity.Segment.ListResidue.Residue;
40 import jalview.xml.binding.sifts.Entry.Entity.Segment.ListResidue.Residue.CrossRefDb;
41 import jalview.xml.binding.sifts.Entry.Entity.Segment.ListResidue.Residue.ResidueDetail;
44 import java.io.FileInputStream;
45 import java.io.FileOutputStream;
46 import java.io.IOException;
47 import java.io.InputStream;
48 import java.io.PrintStream;
50 import java.net.URLConnection;
51 import java.nio.file.Files;
52 import java.nio.file.Path;
53 import java.nio.file.attribute.BasicFileAttributes;
54 import java.util.ArrayList;
55 import java.util.Arrays;
56 import java.util.Collection;
57 import java.util.Collections;
58 import java.util.Date;
59 import java.util.HashMap;
60 import java.util.HashSet;
61 import java.util.List;
64 import java.util.TreeMap;
65 import java.util.zip.GZIPInputStream;
67 import javax.xml.bind.JAXBContext;
68 import javax.xml.bind.Unmarshaller;
69 import javax.xml.stream.XMLInputFactory;
70 import javax.xml.stream.XMLStreamReader;
73 import MCview.PDBChain;
75 public class SiftsClient implements SiftsClientI
78 * for use in mocking out file fetch for tests only
79 * - reset to null after testing!
81 private static File mockSiftsFile;
83 private Entry siftsEntry;
85 private StructureFile pdb;
89 private String structId;
91 private CoordinateSys seqCoordSys = CoordinateSys.UNIPROT;
93 private static final int BUFFER_SIZE = 4096;
95 public static final int UNASSIGNED = -1;
97 private static final int PDB_RES_POS = 0;
99 private static final int PDB_ATOM_POS = 1;
101 private static final String NOT_OBSERVED = "Not_Observed";
103 private static final String SIFTS_FTP_BASE_URL = "http://ftp.ebi.ac.uk/pub/databases/msd/sifts/xml/";
105 private final static String NEWLINE = System.lineSeparator();
107 private String curSourceDBRef;
109 private HashSet<String> curDBRefAccessionIdsString;
111 private enum CoordinateSys
113 UNIPROT("UniProt"), PDB("PDBresnum"), PDBe("PDBe");
116 private CoordinateSys(String name)
121 public String getName()
127 private enum ResidueDetailType
129 NAME_SEC_STRUCTURE("nameSecondaryStructure"), CODE_SEC_STRUCTURE(
130 "codeSecondaryStructure"), ANNOTATION("Annotation");
133 private ResidueDetailType(String code)
138 public String getCode()
145 * Fetch SIFTs file for the given PDBfile and construct an instance of
149 * @throws SiftsException
151 public SiftsClient(StructureFile pdb) throws SiftsException
154 this.pdbId = pdb.getId();
155 File siftsFile = getSiftsFile(pdbId);
156 siftsEntry = parseSIFTs(siftsFile);
160 * Parse the given SIFTs File and return a JAXB POJO of parsed data
163 * - the GZipped SIFTs XML file to parse
166 * if a problem occurs while parsing the SIFTs XML
168 private Entry parseSIFTs(File siftFile) throws SiftsException
170 try (InputStream in = new FileInputStream(siftFile);
171 GZIPInputStream gzis = new GZIPInputStream(in);)
173 // System.out.println("File : " + siftFile.getAbsolutePath());
174 JAXBContext jc = JAXBContext.newInstance("jalview.xml.binding.sifts");
175 XMLStreamReader streamReader = XMLInputFactory.newInstance()
176 .createXMLStreamReader(gzis);
177 Unmarshaller um = jc.createUnmarshaller();
178 return (Entry) um.unmarshal(streamReader);
179 } catch (Exception e)
182 throw new SiftsException(e.getMessage());
187 * Get a SIFTs XML file for a given PDB Id from Cache or download from FTP
188 * repository if not found in cache
191 * @return SIFTs XML file
192 * @throws SiftsException
194 public static File getSiftsFile(String pdbId) throws SiftsException
197 * return mocked file if it has been set
199 if (mockSiftsFile != null)
201 return mockSiftsFile;
204 String siftsFileName = SiftsSettings.getSiftDownloadDirectory()
205 + pdbId.toLowerCase() + ".xml.gz";
206 File siftsFile = new File(siftsFileName);
207 if (siftsFile.exists())
209 // The line below is required for unit testing... don't comment it out!!!
210 System.out.println(">>> SIFTS File already downloaded for " + pdbId);
212 if (isFileOlderThanThreshold(siftsFile,
213 SiftsSettings.getCacheThresholdInDays()))
215 File oldSiftsFile = new File(siftsFileName + "_old");
216 siftsFile.renameTo(oldSiftsFile);
219 siftsFile = downloadSiftsFile(pdbId.toLowerCase());
220 oldSiftsFile.delete();
222 } catch (IOException e)
225 oldSiftsFile.renameTo(siftsFile);
226 return new File(siftsFileName);
236 siftsFile = downloadSiftsFile(pdbId.toLowerCase());
237 } catch (IOException e)
239 throw new SiftsException(e.getMessage());
245 * This method enables checking if a cached file has exceeded a certain
251 * the threshold in days
254 public static boolean isFileOlderThanThreshold(File file, int noOfDays)
256 Path filePath = file.toPath();
257 BasicFileAttributes attr;
261 attr = Files.readAttributes(filePath, BasicFileAttributes.class);
262 diffInDays = (int) ((new Date().getTime() - attr.lastModifiedTime()
263 .toMillis()) / (1000 * 60 * 60 * 24));
264 // System.out.println("Diff in days : " + diffInDays);
265 } catch (IOException e)
269 return noOfDays <= diffInDays;
273 * Download a SIFTs XML file for a given PDB Id from an FTP repository
276 * @return downloaded SIFTs XML file
277 * @throws SiftsException
278 * @throws IOException
280 public static File downloadSiftsFile(String pdbId) throws SiftsException,
283 if (pdbId.contains(".cif"))
285 pdbId = pdbId.replace(".cif", "");
287 String siftFile = pdbId + ".xml.gz";
288 String siftsFileFTPURL = SIFTS_FTP_BASE_URL + siftFile;
289 String downloadedSiftsFile = SiftsSettings.getSiftDownloadDirectory()
291 File siftsDownloadDir = new File(
292 SiftsSettings.getSiftDownloadDirectory());
293 if (!siftsDownloadDir.exists())
295 siftsDownloadDir.mkdirs();
297 // System.out.println(">> Download ftp url : " + siftsFileFTPURL);
298 // long now = System.currentTimeMillis();
299 URL url = new URL(siftsFileFTPURL);
300 URLConnection conn = url.openConnection();
301 InputStream inputStream = conn.getInputStream();
302 FileOutputStream outputStream = new FileOutputStream(
303 downloadedSiftsFile);
304 byte[] buffer = new byte[BUFFER_SIZE];
306 while ((bytesRead = inputStream.read(buffer)) != -1)
308 outputStream.write(buffer, 0, bytesRead);
310 outputStream.close();
312 // System.out.println(">>> File downloaded : " + downloadedSiftsFile
313 // + " took " + (System.currentTimeMillis() - now) + "ms");
314 return new File(downloadedSiftsFile);
318 * Delete the SIFTs file for the given PDB Id in the local SIFTs download
322 * @return true if the file was deleted or doesn't exist
324 public static boolean deleteSiftsFileByPDBId(String pdbId)
326 File siftsFile = new File(SiftsSettings.getSiftDownloadDirectory()
327 + pdbId.toLowerCase() + ".xml.gz");
328 if (siftsFile.exists())
330 return siftsFile.delete();
336 * Get a valid SIFTs DBRef for the given sequence current SIFTs entry
339 * - the target sequence for the operation
340 * @return a valid DBRefEntry that is SIFTs compatible
342 * if no valid source DBRefEntry was found for the given sequences
344 public DBRefEntryI getValidSourceDBRef(SequenceI seq)
345 throws SiftsException
347 List<DBRefEntry> dbRefs = seq.getPrimaryDBRefs();
348 if (dbRefs == null || dbRefs.size() < 1)
350 throw new SiftsException(
351 "Source DBRef could not be determined. DBRefs might not have been retrieved.");
354 for (DBRefEntry dbRef : dbRefs)
356 if (dbRef == null || dbRef.getAccessionId() == null
357 || dbRef.getSource() == null)
361 String canonicalSource = DBRefUtils.getCanonicalName(dbRef
363 if (isValidDBRefEntry(dbRef)
364 && (canonicalSource.equalsIgnoreCase(DBRefSource.UNIPROT) || canonicalSource
365 .equalsIgnoreCase(DBRefSource.PDB)))
370 throw new SiftsException("Could not get source DB Ref");
374 * Check that the DBRef Entry is properly populated and is available in this
375 * SiftClient instance
378 * - DBRefEntry to validate
379 * @return true validation is successful otherwise false is returned.
381 boolean isValidDBRefEntry(DBRefEntryI entry)
383 return entry != null && entry.getAccessionId() != null
384 && isFoundInSiftsEntry(entry.getAccessionId());
388 public HashSet<String> getAllMappingAccession()
390 HashSet<String> accessions = new HashSet<String>();
391 List<Entity> entities = siftsEntry.getEntity();
392 for (Entity entity : entities)
394 List<Segment> segments = entity.getSegment();
395 for (Segment segment : segments)
397 List<MapRegion> mapRegions = segment.getListMapRegion()
399 for (MapRegion mapRegion : mapRegions)
402 .add(mapRegion.getDb().getDbAccessionId().toLowerCase());
410 public StructureMapping getSiftsStructureMapping(SequenceI seq,
411 String pdbFile, String chain) throws SiftsException
413 structId = (chain == null) ? pdbId : pdbId + "|" + chain;
414 System.out.println("Getting SIFTS mapping for " + structId + ": seq "
417 final StringBuilder mappingDetails = new StringBuilder(128);
418 PrintStream ps = new PrintStream(System.out)
421 public void print(String x)
423 mappingDetails.append(x);
427 public void println()
429 mappingDetails.append(NEWLINE);
432 HashMap<Integer, int[]> mapping = getGreedyMapping(chain, seq, ps);
434 String mappingOutput = mappingDetails.toString();
435 StructureMapping siftsMapping = new StructureMapping(seq, pdbFile,
436 pdbId, chain, mapping, mappingOutput);
441 public HashMap<Integer, int[]> getGreedyMapping(String entityId,
442 SequenceI seq, java.io.PrintStream os) throws SiftsException
444 List<Integer> omitNonObserved = new ArrayList<Integer>();
445 int nonObservedShiftIndex = 0;
446 // System.out.println("Generating mappings for : " + entityId);
447 Entity entity = null;
448 entity = getEntityById(entityId);
449 String originalSeq = AlignSeq.extractGaps(
450 jalview.util.Comparison.GapChars, seq.getSequenceAsString());
451 HashMap<Integer, int[]> mapping = new HashMap<Integer, int[]>();
452 DBRefEntryI sourceDBRef;
453 sourceDBRef = getValidSourceDBRef(seq);
454 // TODO ensure sequence start/end is in the same coordinate system and
455 // consistent with the choosen sourceDBRef
457 // set sequence coordinate system - default value is UniProt
458 if (sourceDBRef.getSource().equalsIgnoreCase(DBRefSource.PDB))
460 seqCoordSys = CoordinateSys.PDB;
463 HashSet<String> dbRefAccessionIdsString = new HashSet<String>();
464 for (DBRefEntry dbref : seq.getDBRefs())
466 dbRefAccessionIdsString.add(dbref.getAccessionId().toLowerCase());
468 dbRefAccessionIdsString.add(sourceDBRef.getAccessionId().toLowerCase());
470 curDBRefAccessionIdsString = dbRefAccessionIdsString;
471 curSourceDBRef = sourceDBRef.getAccessionId();
473 TreeMap<Integer, String> resNumMap = new TreeMap<Integer, String>();
474 List<Segment> segments = entity.getSegment();
475 SegmentHelperPojo shp = new SegmentHelperPojo(seq, mapping, resNumMap,
476 omitNonObserved, nonObservedShiftIndex);
477 processSegments(segments, shp);
480 populateAtomPositions(entityId, mapping);
481 } catch (Exception e)
485 if (seqCoordSys == CoordinateSys.UNIPROT)
487 padWithGaps(resNumMap, omitNonObserved);
489 int seqStart = UNASSIGNED;
490 int seqEnd = UNASSIGNED;
491 int pdbStart = UNASSIGNED;
492 int pdbEnd = UNASSIGNED;
494 if (mapping.isEmpty())
496 throw new SiftsException("SIFTS mapping failed");
499 Integer[] keys = mapping.keySet().toArray(new Integer[0]);
502 seqEnd = keys[keys.length - 1];
504 String matchedSeq = originalSeq;
505 if (seqStart != UNASSIGNED)
507 pdbStart = mapping.get(seqStart)[PDB_RES_POS];
508 pdbEnd = mapping.get(seqEnd)[PDB_RES_POS];
509 int orignalSeqStart = seq.getStart();
510 if (orignalSeqStart >= 1)
512 int subSeqStart = (seqStart >= orignalSeqStart) ? seqStart
513 - orignalSeqStart : 0;
514 int subSeqEnd = seqEnd - (orignalSeqStart - 1);
515 subSeqEnd = originalSeq.length() < subSeqEnd ? originalSeq.length()
517 matchedSeq = originalSeq.substring(subSeqStart, subSeqEnd);
521 matchedSeq = originalSeq.substring(1, originalSeq.length());
525 StringBuilder targetStrucSeqs = new StringBuilder();
526 for (String res : resNumMap.values())
528 targetStrucSeqs.append(res);
533 MappingOutputPojo mop = new MappingOutputPojo();
534 mop.setSeqStart(seqStart);
535 mop.setSeqEnd(seqEnd);
536 mop.setSeqName(seq.getName());
537 mop.setSeqResidue(matchedSeq);
539 mop.setStrStart(pdbStart);
540 mop.setStrEnd(pdbEnd);
541 mop.setStrName(structId);
542 mop.setStrResidue(targetStrucSeqs.toString());
545 os.print(getMappingOutput(mop).toString());
551 void processSegments(List<Segment> segments, SegmentHelperPojo shp)
553 SequenceI seq = shp.getSeq();
554 HashMap<Integer, int[]> mapping = shp.getMapping();
555 TreeMap<Integer, String> resNumMap = shp.getResNumMap();
556 List<Integer> omitNonObserved = shp.getOmitNonObserved();
557 int nonObservedShiftIndex = shp.getNonObservedShiftIndex();
558 for (Segment segment : segments)
560 // System.out.println("Mapping segments : " + segment.getSegId() + "\\"s
562 List<Residue> residues = segment.getListResidue().getResidue();
563 for (Residue residue : residues)
565 int currSeqIndex = UNASSIGNED;
566 List<CrossRefDb> cRefDbs = residue.getCrossRefDb();
567 CrossRefDb pdbRefDb = null;
568 for (CrossRefDb cRefDb : cRefDbs)
570 if (cRefDb.getDbSource().equalsIgnoreCase(DBRefSource.PDB))
574 if (cRefDb.getDbCoordSys()
575 .equalsIgnoreCase(seqCoordSys.getName())
576 && isAccessionMatched(cRefDb.getDbAccessionId()))
578 currSeqIndex = getLeadingIntegerValue(
579 cRefDb.getDbResNum(), UNASSIGNED);
580 if (pdbRefDb != null)
582 break;// exit loop if pdb and uniprot are already found
586 if (currSeqIndex == UNASSIGNED)
590 if (currSeqIndex >= seq.getStart() && currSeqIndex <= seq.getEnd())
593 int resNum = (pdbRefDb == null) ? getLeadingIntegerValue(
594 residue.getDbResNum(), UNASSIGNED)
595 : getLeadingIntegerValue(pdbRefDb.getDbResNum(),
598 if (isResidueObserved(residue)
599 || seqCoordSys == CoordinateSys.UNIPROT)
601 char resCharCode = ResidueProperties
602 .getSingleCharacterCode(ResidueProperties
603 .getCanonicalAminoAcid(residue.getDbResName()));
604 resNumMap.put(currSeqIndex, String.valueOf(resCharCode));
608 omitNonObserved.add(currSeqIndex);
609 ++nonObservedShiftIndex;
611 mapping.put(currSeqIndex - nonObservedShiftIndex, new int[] {
612 Integer.valueOf(resNum), UNASSIGNED });
619 * Get the leading integer part of a string that begins with an integer.
622 * - the string input to process
624 * - value returned if unsuccessful
627 static int getLeadingIntegerValue(String input, int failValue)
633 String[] parts = input.split("(?=\\D)(?<=\\d)");
634 if (parts != null && parts.length > 0 && parts[0].matches("[0-9]+"))
636 return Integer.valueOf(parts[0]);
645 * Target chain to populate mapping of its atom positions.
647 * Two dimension array of residue index versus atom position
648 * @throws IllegalArgumentException
649 * Thrown if chainId or mapping is null
650 * @throws SiftsException
652 void populateAtomPositions(String chainId, Map<Integer, int[]> mapping)
653 throws IllegalArgumentException, SiftsException
657 PDBChain chain = pdb.findChain(chainId);
659 if (chain == null || mapping == null)
661 throw new IllegalArgumentException(
662 "Chain id or mapping must not be null.");
664 for (int[] map : mapping.values())
666 if (map[PDB_RES_POS] != UNASSIGNED)
668 map[PDB_ATOM_POS] = getAtomIndex(map[PDB_RES_POS], chain.atoms);
671 } catch (NullPointerException e)
673 throw new SiftsException(e.getMessage());
674 } catch (Exception e)
676 throw new SiftsException(e.getMessage());
682 * @param residueIndex
683 * The residue index used for the search
685 * A collection of Atom to search
686 * @return atom position for the given residue index
688 int getAtomIndex(int residueIndex, Collection<Atom> atoms)
692 throw new IllegalArgumentException(
693 "atoms collection must not be null!");
695 for (Atom atom : atoms)
697 if (atom.resNumber == residueIndex)
699 return atom.atomIndex;
706 * Checks if the residue instance is marked 'Not_observed' or not
711 private boolean isResidueObserved(Residue residue)
713 Set<String> annotations = getResidueAnnotaitons(residue,
714 ResidueDetailType.ANNOTATION);
715 if (annotations == null || annotations.isEmpty())
719 for (String annotation : annotations)
721 if (annotation.equalsIgnoreCase(NOT_OBSERVED))
730 * Get annotation String for a given residue and annotation type
736 private Set<String> getResidueAnnotaitons(Residue residue,
737 ResidueDetailType type)
739 HashSet<String> foundAnnotations = new HashSet<String>();
740 List<ResidueDetail> resDetails = residue.getResidueDetail();
741 for (ResidueDetail resDetail : resDetails)
743 if (resDetail.getProperty().equalsIgnoreCase(type.getCode()))
745 foundAnnotations.add(resDetail.getContent());
748 return foundAnnotations;
752 public boolean isAccessionMatched(String accession)
754 boolean isStrictMatch = true;
755 return isStrictMatch ? curSourceDBRef.equalsIgnoreCase(accession)
756 : curDBRefAccessionIdsString.contains(accession.toLowerCase());
759 private boolean isFoundInSiftsEntry(String accessionId)
761 Set<String> siftsDBRefs = getAllMappingAccession();
762 return accessionId != null
763 && siftsDBRefs.contains(accessionId.toLowerCase());
767 * Pad omitted residue positions in PDB sequence with gaps
771 void padWithGaps(Map<Integer, String> resNumMap,
772 List<Integer> omitNonObserved)
774 if (resNumMap == null || resNumMap.isEmpty())
778 Integer[] keys = resNumMap.keySet().toArray(new Integer[0]);
779 // Arrays.sort(keys);
780 int firstIndex = keys[0];
781 int lastIndex = keys[keys.length - 1];
782 // System.out.println("Min value " + firstIndex);
783 // System.out.println("Max value " + lastIndex);
784 for (int x = firstIndex; x <= lastIndex; x++)
786 if (!resNumMap.containsKey(x) && !omitNonObserved.contains(x))
788 resNumMap.put(x, "-");
794 public Entity getEntityById(String id) throws SiftsException
796 // Determines an entity to process by performing a heuristic matching of all
797 // Entities with the given chainId and choosing the best matching Entity
798 Entity entity = getEntityByMostOptimalMatchedId(id);
803 throw new SiftsException("Entity " + id + " not found");
807 * This method was added because EntityId is NOT always equal to ChainId.
808 * Hence, it provides the logic to greedily detect the "true" Entity for a
809 * given chainId where discrepancies exist.
814 public Entity getEntityByMostOptimalMatchedId(String chainId)
816 // System.out.println("---> advanced greedy entityId matching block entered..");
817 List<Entity> entities = siftsEntry.getEntity();
818 SiftsEntitySortPojo[] sPojo = new SiftsEntitySortPojo[entities.size()];
820 for (Entity entity : entities)
822 sPojo[count] = new SiftsEntitySortPojo();
823 sPojo[count].entityId = entity.getEntityId();
825 List<Segment> segments = entity.getSegment();
826 for (Segment segment : segments)
828 List<Residue> residues = segment.getListResidue().getResidue();
829 for (Residue residue : residues)
831 List<CrossRefDb> cRefDbs = residue.getCrossRefDb();
832 for (CrossRefDb cRefDb : cRefDbs)
834 if (!cRefDb.getDbSource().equalsIgnoreCase("PDB"))
838 ++sPojo[count].resCount;
839 if (cRefDb.getDbChainId().equalsIgnoreCase(chainId))
841 ++sPojo[count].chainIdFreq;
846 sPojo[count].pid = (100 * sPojo[count].chainIdFreq)
847 / sPojo[count].resCount;
850 Arrays.sort(sPojo, Collections.reverseOrder());
851 // System.out.println("highest matched entity : " + sPojo[0].entityId);
852 // System.out.println("highest matched pid : " + sPojo[0].pid);
854 if (sPojo[0].entityId != null)
856 if (sPojo[0].pid < 1)
860 for (Entity entity : entities)
862 if (!entity.getEntityId().equalsIgnoreCase(sPojo[0].entityId))
872 private class SiftsEntitySortPojo implements
873 Comparable<SiftsEntitySortPojo>
875 public String entityId;
877 public int chainIdFreq;
884 public int compareTo(SiftsEntitySortPojo o)
886 return this.pid - o.pid;
890 private class SegmentHelperPojo
892 private SequenceI seq;
894 private HashMap<Integer, int[]> mapping;
896 private TreeMap<Integer, String> resNumMap;
898 private List<Integer> omitNonObserved;
900 private int nonObservedShiftIndex;
902 public SegmentHelperPojo(SequenceI seq,
903 HashMap<Integer, int[]> mapping,
904 TreeMap<Integer, String> resNumMap,
905 List<Integer> omitNonObserved, int nonObservedShiftIndex)
909 setResNumMap(resNumMap);
910 setOmitNonObserved(omitNonObserved);
911 setNonObservedShiftIndex(nonObservedShiftIndex);
914 public SequenceI getSeq()
919 public void setSeq(SequenceI seq)
924 public HashMap<Integer, int[]> getMapping()
929 public void setMapping(HashMap<Integer, int[]> mapping)
931 this.mapping = mapping;
934 public TreeMap<Integer, String> getResNumMap()
939 public void setResNumMap(TreeMap<Integer, String> resNumMap)
941 this.resNumMap = resNumMap;
944 public List<Integer> getOmitNonObserved()
946 return omitNonObserved;
949 public void setOmitNonObserved(List<Integer> omitNonObserved)
951 this.omitNonObserved = omitNonObserved;
954 public int getNonObservedShiftIndex()
956 return nonObservedShiftIndex;
959 public void setNonObservedShiftIndex(int nonObservedShiftIndex)
961 this.nonObservedShiftIndex = nonObservedShiftIndex;
966 public StringBuffer getMappingOutput(MappingOutputPojo mp)
967 throws SiftsException
969 String seqRes = mp.getSeqResidue();
970 String seqName = mp.getSeqName();
971 int sStart = mp.getSeqStart();
972 int sEnd = mp.getSeqEnd();
974 String strRes = mp.getStrResidue();
975 String strName = mp.getStrName();
976 int pdbStart = mp.getStrStart();
977 int pdbEnd = mp.getStrEnd();
979 String type = mp.getType();
981 int maxid = (seqName.length() >= strName.length()) ? seqName.length()
983 int len = 72 - maxid - 1;
985 int nochunks = ((seqRes.length()) / len)
986 + ((seqRes.length()) % len > 0 ? 1 : 0);
988 StringBuffer output = new StringBuffer();
989 output.append(NEWLINE);
990 output.append("Sequence \u27f7 Structure mapping details").append(
992 output.append("Method: SIFTS");
993 output.append(NEWLINE).append(NEWLINE);
995 output.append(new Format("%" + maxid + "s").form(seqName));
996 output.append(" : ");
997 output.append(String.valueOf(sStart));
998 output.append(" - ");
999 output.append(String.valueOf(sEnd));
1000 output.append(" Maps to ");
1001 output.append(NEWLINE);
1002 output.append(new Format("%" + maxid + "s").form(structId));
1003 output.append(" : ");
1004 output.append(String.valueOf(pdbStart));
1005 output.append(" - ");
1006 output.append(String.valueOf(pdbEnd));
1007 output.append(NEWLINE).append(NEWLINE);
1009 int matchedSeqCount = 0;
1010 for (int j = 0; j < nochunks; j++)
1012 // Print the first aligned sequence
1013 output.append(new Format("%" + (maxid) + "s").form(seqName)).append(
1016 for (int i = 0; i < len; i++)
1018 if ((i + (j * len)) < seqRes.length())
1020 output.append(seqRes.charAt(i + (j * len)));
1024 output.append(NEWLINE);
1025 output.append(new Format("%" + (maxid) + "s").form(" ")).append(" ");
1027 // Print out the matching chars
1028 for (int i = 0; i < len; i++)
1032 if ((i + (j * len)) < seqRes.length())
1034 boolean sameChar = Comparison.isSameResidue(
1035 seqRes.charAt(i + (j * len)),
1036 strRes.charAt(i + (j * len)), false);
1038 && !jalview.util.Comparison.isGap(seqRes.charAt(i
1044 else if (type.equals("pep"))
1046 if (ResidueProperties.getPAM250(seqRes.charAt(i + (j * len)),
1047 strRes.charAt(i + (j * len))) > 0)
1061 } catch (IndexOutOfBoundsException e)
1066 // Now print the second aligned sequence
1067 output = output.append(NEWLINE);
1068 output = output.append(new Format("%" + (maxid) + "s").form(strName))
1070 for (int i = 0; i < len; i++)
1072 if ((i + (j * len)) < strRes.length())
1074 output.append(strRes.charAt(i + (j * len)));
1077 output.append(NEWLINE).append(NEWLINE);
1079 float pid = (float) matchedSeqCount / seqRes.length() * 100;
1080 if (pid < SiftsSettings.getFailSafePIDThreshold())
1082 throw new SiftsException(">>> Low PID detected for SIFTs mapping...");
1084 output.append("Length of alignment = " + seqRes.length()).append(
1086 output.append(new Format("Percentage ID = %2.2f").form(pid));
1091 public int getEntityCount()
1093 return siftsEntry.getEntity().size();
1097 public String getDbAccessionId()
1099 return siftsEntry.getDbAccessionId();
1103 public String getDbCoordSys()
1105 return siftsEntry.getDbCoordSys();
1109 public String getDbSource()
1111 return siftsEntry.getDbSource();
1115 public String getDbVersion()
1117 return siftsEntry.getDbVersion();
1120 public static void setMockSiftsFile(File file)
1122 mockSiftsFile = file;