X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;f=src%2Fjalview%2Fstructure%2FStructureSelectionManager.java;h=7d936ef924cb30fd333f4ecb3505026c7843307a;hb=af1f57f65bad11f8e0329be6f539ae001630948d;hp=7eb910746e18f8025039b110bafe7c0e68bef6df;hpb=75db7abd6c89a9465861dc7604faca4893c52101;p=jalview.git diff --git a/src/jalview/structure/StructureSelectionManager.java b/src/jalview/structure/StructureSelectionManager.java index 7eb9107..7d936ef 100644 --- a/src/jalview/structure/StructureSelectionManager.java +++ b/src/jalview/structure/StructureSelectionManager.java @@ -20,8 +20,12 @@ */ package jalview.structure; + import jalview.analysis.AlignSeq; import jalview.api.StructureSelectionManagerProvider; +import jalview.bin.ApplicationSingletonProvider; +import jalview.bin.ApplicationSingletonProvider.ApplicationSingletonI; +import jalview.bin.Console; import jalview.commands.CommandI; import jalview.commands.EditCommand; import jalview.commands.OrderCommand; @@ -41,6 +45,7 @@ import jalview.io.DataSourceType; import jalview.io.StructureFile; import jalview.util.MappingUtils; import jalview.util.MessageManager; +import jalview.util.Platform; import jalview.ws.sifts.SiftsClient; import jalview.ws.sifts.SiftsException; import jalview.ws.sifts.SiftsSettings; @@ -53,18 +58,18 @@ import java.util.Enumeration; import java.util.HashMap; import java.util.IdentityHashMap; import java.util.List; +import java.util.Locale; import java.util.Map; import java.util.Vector; -import MCview.Atom; -import MCview.PDBChain; -import MCview.PDBfile; +import mc_view.Atom; +import mc_view.PDBChain; +import mc_view.PDBfile; -public class StructureSelectionManager +public class StructureSelectionManager implements ApplicationSingletonI { public final static String NEWLINE = System.lineSeparator(); - static IdentityHashMap instances; private List mappings = new ArrayList<>(); @@ -74,8 +79,6 @@ public class StructureSelectionManager private boolean addTempFacAnnot = false; - private SiftsClient siftsClient = null; - /* * Set of any registered mappings between (dataset) sequences. */ @@ -84,6 +87,111 @@ public class StructureSelectionManager private List commandListeners = new ArrayList<>(); private List sel_listeners = new ArrayList<>(); + /* + * instances of this class scoped by some context class + */ + private IdentityHashMap selectionManagers; + + /** + * Answers an instance of this class for the current application (Java or JS + * 'applet') scope + * + * @return + */ + private static StructureSelectionManager getInstance() + { + return ApplicationSingletonProvider + .getInstance(StructureSelectionManager.class); + } + + /** + * Private constructor as all 'singleton' instances are managed here or by + * ApplicationSingletonProvider + */ + private StructureSelectionManager() + { + selectionManagers = new IdentityHashMap<>(); + } + + /** + * Answers an instance of this class for the current application (Java or JS + * 'applet') scope, and scoped to the specified context + * + * @param context + * @return + */ + public static StructureSelectionManager getStructureSelectionManager( + StructureSelectionManagerProvider context) + { + return getInstance().getInstanceForContext(context); + } + + /** + * Answers an instance of this class scoped to the given context. The instance + * is created on the first request for the context, thereafter the same + * instance is returned. Note that the context may be null (this is the case + * when running headless without a Desktop). + * + * @param context + * @return + */ + StructureSelectionManager getInstanceForContext( + StructureSelectionManagerProvider context) + { + StructureSelectionManager instance = selectionManagers.get(context); + if (instance == null) + { + instance = new StructureSelectionManager(); + selectionManagers.put(context, instance); + } + return instance; + } +/** Null provider in 2.11.2 + + + private static StructureSelectionManager nullProvider = null; + + public static StructureSelectionManager getStructureSelectionManager( + StructureSelectionManagerProvider context) + { + if (context == null) + { + if (nullProvider == null) + { + if (instances != null) + { + throw new Error(MessageManager.getString( + "error.implementation_error_structure_selection_manager_null"), + new NullPointerException(MessageManager + .getString("exception.ssm_context_is_null"))); + } + else + { + nullProvider = new StructureSelectionManager(); + } + return nullProvider; + } + } + if (instances == null) + { + instances = new java.util.IdentityHashMap<>(); + } + StructureSelectionManager instance = instances.get(context); + if (instance == null) + { + if (nullProvider != null) + { + instance = nullProvider; + } + else + { + instance = new StructureSelectionManager(); + } + instances.put(context, instance); + } + return instance; + } +*/ /** * @return true if will try to use external services for processing secondary @@ -199,49 +307,6 @@ public class StructureSelectionManager || pdbIdFileName.containsKey(idOrFile); } - private static StructureSelectionManager nullProvider = null; - - public static StructureSelectionManager getStructureSelectionManager( - StructureSelectionManagerProvider context) - { - if (context == null) - { - if (nullProvider == null) - { - if (instances != null) - { - throw new Error(MessageManager.getString( - "error.implementation_error_structure_selection_manager_null"), - new NullPointerException(MessageManager - .getString("exception.ssm_context_is_null"))); - } - else - { - nullProvider = new StructureSelectionManager(); - } - return nullProvider; - } - } - if (instances == null) - { - instances = new java.util.IdentityHashMap<>(); - } - StructureSelectionManager instance = instances.get(context); - if (instance == null) - { - if (nullProvider != null) - { - instance = nullProvider; - } - else - { - instance = new StructureSelectionManager(); - } - instances.put(context, instance); - } - return instance; - } - /** * flag controlling whether SeqMappings are relayed from received sequence * mouse over events to other sequences @@ -271,7 +336,7 @@ public class StructureSelectionManager return relaySeqMappings; } - Vector listeners = new Vector(); + Vector listeners = new Vector<>(); /** * register a listener for alignment sequence mouseover events @@ -287,7 +352,8 @@ public class StructureSelectionManager } /** - * Returns the file name for a mapped PDB id (or null if not mapped). + * Returns the filename the PDB id is already mapped to if known, or null if + * it is not mapped * * @param pdbid * @return @@ -296,7 +362,7 @@ public class StructureSelectionManager { for (StructureMapping sm : mappings) { - if (sm.getPdbId().equals(pdbid)) + if (sm.getPdbId().equalsIgnoreCase(pdbid)) { return sm.pdbfile; } @@ -308,6 +374,8 @@ public class StructureSelectionManager * Import structure data and register a structure mapping for broadcasting * colouring, mouseovers and selection events (convenience wrapper). * + * This is the standard entry point. + * * @param sequence * - one or more sequences to be mapped to pdbFile * @param targetChains @@ -328,8 +396,38 @@ public class StructureSelectionManager } /** + * Import a single structure file and register sequence structure mappings for + * broadcasting colouring, mouseovers and selection events (convenience + * wrapper). + * + * + * + * @param forStructureView + * when true (testng only), record the mapping for use in mouseOvers + * (testng only) + * @param sequence + * - one or more sequences to be mapped to pdbFile + * @param targetChains + * - optional chain specification for mapping each sequence to pdb + * (may be nill, individual elements may be nill) + * @param pdbFile + * - structure data resource + * @param protocol + * - how to resolve data from resource + * @return null or the structure data parsed as a pdb file + */ + synchronized public StructureFile setMapping(boolean forStructureView, + SequenceI[] sequenceArray, String[] targetChainIds, + String pdbFile, DataSourceType sourceType) + { + return computeMapping(forStructureView, sequenceArray, targetChainIds, + pdbFile, sourceType, null); + } + + /** * create sequence structure mappings between each sequence and the given - * pdbFile (retrieved via the given protocol). + * pdbFile (retrieved via the given protocol). Either constructs a mapping + * using NW alignment or derives one from any available SIFTS mapping data. * * @param forStructureView * when true, record the mapping for use in mouseOvers @@ -345,73 +443,65 @@ public class StructureSelectionManager * - structure data resource * @param sourceType * - how to resolve data from resource + * @param IProgressIndicator + * reference to UI component that maintains a progress bar for the + * mapping operation * @return null or the structure data parsed as a pdb file */ - synchronized public StructureFile setMapping(boolean forStructureView, - SequenceI[] sequenceArray, String[] targetChainIds, - String pdbFile, DataSourceType sourceType) - { - return computeMapping(forStructureView, sequenceArray, targetChainIds, - pdbFile, sourceType, null); - } - - synchronized public StructureFile computeMapping( + synchronized private StructureFile computeMapping( boolean forStructureView, SequenceI[] sequenceArray, String[] targetChainIds, String pdbFile, DataSourceType sourceType, IProgressIndicator progress) { long progressSessionId = System.currentTimeMillis() * 3; - /* - * There will be better ways of doing this in the future, for now we'll use - * the tried and tested MCview pdb mapping + + /** + * do we extract and transfer annotation from 3D data ? */ - boolean parseSecStr = processSecondaryStructure; - if (isPDBFileRegistered(pdbFile)) - { - for (SequenceI sq : sequenceArray) - { - SequenceI ds = sq; - while (ds.getDatasetSequence() != null) - { - ds = ds.getDatasetSequence(); - } - ; - if (ds.getAnnotation() != null) - { - for (AlignmentAnnotation ala : ds.getAnnotation()) - { - // false if any annotation present from this structure - // JBPNote this fails for jmol/chimera view because the *file* is - // passed, not the structure data ID - - if (PDBfile.isCalcIdForFile(ala, findIdForPDBFile(pdbFile))) - { - parseSecStr = false; - } - } - } - } - } + // FIXME: possibly should just delete + + boolean parseSecStr = processSecondaryStructure + ? isStructureFileProcessed(pdbFile, sequenceArray) + : false; + StructureFile pdb = null; boolean isMapUsingSIFTs = SiftsSettings.isMapWithSifts(); try { + // FIXME if sourceType is not null, we've lost data here sourceType = AppletFormatAdapter.checkProtocol(pdbFile); - pdb = new JmolParser(pdbFile, sourceType); - + pdb = new JmolParser(false, pdbFile, sourceType); + pdb.addSettings(parseSecStr && processSecondaryStructure, + parseSecStr && addTempFacAnnot, + parseSecStr && secStructServices); + pdb.doParse(); if (pdb.getId() != null && pdb.getId().trim().length() > 0 && DataSourceType.FILE == sourceType) { registerPDBFile(pdb.getId().trim(), pdbFile); } // if PDBId is unavailable then skip SIFTS mapping execution path - isMapUsingSIFTs = isMapUsingSIFTs && pdb.isPPDBIdAvailable(); + // TODO: JAL-3868 need to know if structure is actually from + // PDB (has valid PDB ID and has provenance suggesting it + // actually came from PDB) + boolean isProtein = false; + for (SequenceI s:sequenceArray) { + if (s.isProtein()) { + isProtein = true; + break; + } + } + isMapUsingSIFTs = isMapUsingSIFTs && pdb.isPPDBIdAvailable() && !pdb.getId().startsWith("AF-") && isProtein; } catch (Exception ex) { ex.printStackTrace(); return null; } - + /* + * sifts client - non null if SIFTS mappings are to be used + */ + SiftsClient siftsClient = null; try { if (isMapUsingSIFTs) @@ -421,7 +511,9 @@ public class StructureSelectionManager } catch (SiftsException e) { isMapUsingSIFTs = false; - e.printStackTrace(); + Console.error("SIFTS mapping failed", e); + Console.error("Falling back on Needleman & Wunsch alignment"); + siftsClient = null; } String targetChainId; @@ -524,24 +616,26 @@ public class StructureSelectionManager try { siftsMapping = getStructureMapping(seq, pdbFile, targetChainId, - pdb, maxChain, sqmpping, maxAlignseq); + pdb, maxChain, sqmpping, maxAlignseq, siftsClient); seqToStrucMapping.add(siftsMapping); - maxChain.makeExactMapping(maxAlignseq, seq); - maxChain.transferRESNUMFeatures(seq, null);// FIXME: is this - // "IEA:SIFTS" ? - maxChain.transferResidueAnnotation(siftsMapping, sqmpping); + maxChain.makeExactMapping(siftsMapping, seq); + maxChain.transferRESNUMFeatures(seq, "IEA: SIFTS", + pdb.getId().toLowerCase(Locale.ROOT)); + maxChain.transferResidueAnnotation(siftsMapping, null); ds.addPDBId(maxChain.sequence.getAllPDBEntries().get(0)); } catch (SiftsException e) { // fall back to NW alignment - System.err.println(e.getMessage()); + Console.error(e.getMessage()); StructureMapping nwMapping = getNWMappings(seq, pdbFile, targetChainId, maxChain, pdb, maxAlignseq); seqToStrucMapping.add(nwMapping); maxChain.makeExactMapping(maxAlignseq, seq); - maxChain.transferRESNUMFeatures(seq, null); // FIXME: is this - // "IEA:Jalview" ? + maxChain.transferRESNUMFeatures(seq, "IEA:Jalview", + pdb.getId().toLowerCase(Locale.ROOT)); // FIXME: is + // this + // "IEA:Jalview" ? maxChain.transferResidueAnnotation(nwMapping, sqmpping); ds.addPDBId(maxChain.sequence.getAllPDBEntries().get(0)); } @@ -551,24 +645,33 @@ public class StructureSelectionManager List foundSiftsMappings = new ArrayList<>(); for (PDBChain chain : pdb.getChains()) { + StructureMapping siftsMapping = null; try { - StructureMapping siftsMapping = getStructureMapping(seq, - pdbFile, chain.id, pdb, chain, sqmpping, maxAlignseq); + siftsMapping = getStructureMapping(seq, + pdbFile, chain.id, pdb, chain, sqmpping, maxAlignseq, + siftsClient); foundSiftsMappings.add(siftsMapping); + chain.makeExactMapping(siftsMapping, seq); + chain.transferRESNUMFeatures(seq, "IEA: SIFTS", + pdb.getId().toLowerCase(Locale.ROOT));// FIXME: is this + // "IEA:SIFTS" ? + chain.transferResidueAnnotation(siftsMapping, null); } catch (SiftsException e) { System.err.println(e.getMessage()); } + catch (Exception e) + { + System.err + .println( + "Unexpected exception during SIFTS mapping - falling back to NW for this sequence/structure pair"); + System.err.println(e.getMessage()); + } } if (!foundSiftsMappings.isEmpty()) { seqToStrucMapping.addAll(foundSiftsMappings); - maxChain.makeExactMapping(maxAlignseq, seq); - maxChain.transferRESNUMFeatures(seq, null);// FIXME: is this - // "IEA:SIFTS" ? - maxChain.transferResidueAnnotation(foundSiftsMappings.get(0), - sqmpping); ds.addPDBId(sqmpping.getTo().getAllPDBEntries().get(0)); } else @@ -576,8 +679,9 @@ public class StructureSelectionManager StructureMapping nwMapping = getNWMappings(seq, pdbFile, maxChainId, maxChain, pdb, maxAlignseq); seqToStrucMapping.add(nwMapping); - maxChain.transferRESNUMFeatures(seq, null); // FIXME: is this - // "IEA:Jalview" ? + maxChain.transferRESNUMFeatures(seq, null, + pdb.getId().toLowerCase(Locale.ROOT)); // FIXME: is this + // "IEA:Jalview" ? maxChain.transferResidueAnnotation(nwMapping, sqmpping); ds.addPDBId(maxChain.sequence.getAllPDBEntries().get(0)); } @@ -598,7 +702,10 @@ public class StructureSelectionManager } if (forStructureView) { - mappings.addAll(seqToStrucMapping); + for (StructureMapping sm : seqToStrucMapping) + { + addStructureMapping(sm); // not addAll! + } } if (progress != null) { @@ -608,9 +715,52 @@ public class StructureSelectionManager return pdb; } + /** + * check if we need to extract secondary structure from given pdbFile and + * transfer to sequences + * + * @param pdbFile + * @param sequenceArray + * @return + */ + private boolean isStructureFileProcessed(String pdbFile, + SequenceI[] sequenceArray) + { + boolean parseSecStr = true; + if (isPDBFileRegistered(pdbFile)) + { + for (SequenceI sq : sequenceArray) + { + SequenceI ds = sq; + while (ds.getDatasetSequence() != null) + { + ds = ds.getDatasetSequence(); + } + ; + if (ds.getAnnotation() != null) + { + for (AlignmentAnnotation ala : ds.getAnnotation()) + { + // false if any annotation present from this structure + // JBPNote this fails for jmol/chimera view because the *file* is + // passed, not the structure data ID - + if (PDBfile.isCalcIdForFile(ala, findIdForPDBFile(pdbFile))) + { + parseSecStr = false; + } + } + } + } + } + return parseSecStr; + } + public void addStructureMapping(StructureMapping sm) { - mappings.add(sm); + if (!mappings.contains(sm)) + { + mappings.add(sm); + } } /** @@ -624,13 +774,15 @@ public class StructureSelectionManager * @param maxChain * @param sqmpping * @param maxAlignseq + * @param siftsClient + * client for retrieval of SIFTS mappings for this structure * @return * @throws SiftsException */ private StructureMapping getStructureMapping(SequenceI seq, String pdbFile, String targetChainId, StructureFile pdb, PDBChain maxChain, jalview.datamodel.Mapping sqmpping, - AlignSeq maxAlignseq) throws SiftsException + AlignSeq maxAlignseq, SiftsClient siftsClient) throws SiftsException { StructureMapping curChainMapping = siftsClient .getSiftsStructureMapping(seq, pdbFile, targetChainId); @@ -639,7 +791,7 @@ public class StructureSelectionManager PDBChain chain = pdb.findChain(targetChainId); if (chain != null) { - chain.transferResidueAnnotation(curChainMapping, sqmpping); + chain.transferResidueAnnotation(curChainMapping, null); } } catch (Exception e) { @@ -696,7 +848,8 @@ public class StructureSelectionManager maxChain.makeExactMapping(maxAlignseq, seq); jalview.datamodel.Mapping sqmpping = maxAlignseq .getMappingFromS1(false); - maxChain.transferRESNUMFeatures(seq, null); + maxChain.transferRESNUMFeatures(seq, null, + pdb.getId().toLowerCase(Locale.ROOT)); HashMap mapping = new HashMap<>(); int resNum = -10000; @@ -792,13 +945,14 @@ public class StructureSelectionManager * @param pdbResNum * @param chain * @param pdbfile + * @return */ - public void mouseOverStructure(int pdbResNum, String chain, + public String mouseOverStructure(int pdbResNum, String chain, String pdbfile) { AtomSpec atomSpec = new AtomSpec(pdbfile, chain, pdbResNum, 0); List atoms = Collections.singletonList(atomSpec); - mouseOverStructure(atoms); + return mouseOverStructure(atoms); } /** @@ -806,12 +960,12 @@ public class StructureSelectionManager * * @param atoms */ - public void mouseOverStructure(List atoms) + public String mouseOverStructure(List atoms) { if (listeners == null) { // old or prematurely sent event - return; + return null; } boolean hasSequenceListener = false; for (int i = 0; i < listeners.size(); i++) @@ -823,18 +977,24 @@ public class StructureSelectionManager } if (!hasSequenceListener) { - return; + return null; } SearchResultsI results = findAlignmentPositionsForStructurePositions( atoms); + String result = null; for (Object li : listeners) { if (li instanceof SequenceListener) { - ((SequenceListener) li).highlightSequence(results); + String s = ((SequenceListener) li).highlightSequence(results); + if (s != null) + { + result = s; + } } } + return result; } /** @@ -859,7 +1019,7 @@ public class StructureSelectionManager && sm.pdbchain.equals(atom.getChain())) { int indexpos = sm.getSeqPos(atom.getPdbResNum()); - if (lastipos != indexpos && lastseq != sm.sequence) + if (lastipos != indexpos || lastseq != sm.sequence) { results.addResult(sm.sequence, indexpos, indexpos); lastipos = indexpos; @@ -1104,7 +1264,8 @@ public class StructureSelectionManager StringBuilder sb = new StringBuilder(64); for (StructureMapping sm : mappings) { - if (sm.pdbfile.equals(pdbfile) && seqs.contains(sm.sequence)) + if (Platform.pathEquals(sm.pdbfile, pdbfile) + && seqs.contains(sm.sequence)) { sb.append(sm.mappingDetails); sb.append(NEWLINE); @@ -1166,8 +1327,11 @@ public class StructureSelectionManager } /** - * Resets this object to its initial state by removing all registered - * listeners, codon mappings, PDB file mappings + * Reset this object to its initial state by removing all registered + * listeners, codon mappings, PDB file mappings. + * + * Called only by Desktop and testng. + * */ public void resetAll() { @@ -1205,7 +1369,11 @@ public class StructureSelectionManager } } - public void addSelectionListener(SelectionListener selecter) + public List getListeners() { + return sel_listeners; + } + + public void addSelectionListener(SelectionListener selecter) { if (!sel_listeners.contains(selecter)) { @@ -1258,31 +1426,15 @@ public class StructureSelectionManager } } + /** - * release all references associated with this manager provider + * Removes the instance associated with this provider * - * @param jalviewLite + * @param provider */ - public static void release(StructureSelectionManagerProvider jalviewLite) + public static void release(StructureSelectionManagerProvider provider) { - // synchronized (instances) - { - if (instances == null) - { - return; - } - StructureSelectionManager mnger = (instances.get(jalviewLite)); - if (mnger != null) - { - instances.remove(jalviewLite); - try - { - mnger.finalize(); - } catch (Throwable x) - { - } - } - } + getInstance().selectionManagers.remove(provider); } public void registerPDBEntry(PDBEntry pdbentry)