/* * Jalview - A Sequence Alignment Editor and Viewer (Version 2.9) * Copyright (C) 2015 The Jalview Authors * * This file is part of Jalview. * * Jalview is free software: you can redistribute it and/or * modify it under the terms of the GNU General Public License * as published by the Free Software Foundation, either version 3 * of the License, or (at your option) any later version. * * Jalview is distributed in the hope that it will be useful, but * WITHOUT ANY WARRANTY; without even the implied warranty * of MERCHANTABILITY or FITNESS FOR A PARTICULAR * PURPOSE. See the GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with Jalview. If not, see . * The Jalview Authors are detailed in the 'AUTHORS' file. */ package jalview.structure; import jalview.analysis.AlignSeq; import jalview.api.StructureSelectionManagerProvider; import jalview.commands.CommandI; import jalview.commands.EditCommand; import jalview.commands.OrderCommand; import jalview.datamodel.AlignedCodonFrame; import jalview.datamodel.AlignmentAnnotation; import jalview.datamodel.AlignmentI; import jalview.datamodel.Annotation; import jalview.datamodel.PDBEntry; import jalview.datamodel.SearchResults; import jalview.datamodel.SequenceI; import jalview.io.AppletFormatAdapter; import jalview.util.MappingUtils; import jalview.util.MessageManager; import java.io.PrintStream; import java.util.ArrayList; import java.util.Arrays; import java.util.Collections; import java.util.Enumeration; import java.util.HashMap; import java.util.IdentityHashMap; import java.util.LinkedHashSet; import java.util.List; import java.util.Map; import java.util.Set; import java.util.Vector; import MCview.Atom; import MCview.PDBChain; import MCview.PDBfile; public class StructureSelectionManager { public final static String NEWLINE = System.lineSeparator(); static IdentityHashMap instances; private List mappings = new ArrayList(); private boolean processSecondaryStructure = false; private boolean secStructServices = false; private boolean addTempFacAnnot = false; /* * Set of any registered mappings between (dataset) sequences. */ public Set seqmappings = new LinkedHashSet(); private List commandListeners = new ArrayList(); private List sel_listeners = new ArrayList(); /** * @return true if will try to use external services for processing secondary * structure */ public boolean isSecStructServices() { return secStructServices; } /** * control use of external services for processing secondary structure * * @param secStructServices */ public void setSecStructServices(boolean secStructServices) { this.secStructServices = secStructServices; } /** * flag controlling addition of any kind of structural annotation * * @return true if temperature factor annotation will be added */ public boolean isAddTempFacAnnot() { return addTempFacAnnot; } /** * set flag controlling addition of structural annotation * * @param addTempFacAnnot */ public void setAddTempFacAnnot(boolean addTempFacAnnot) { this.addTempFacAnnot = addTempFacAnnot; } /** * * @return if true, the structure manager will attempt to add secondary * structure lines for unannotated sequences */ public boolean isProcessSecondaryStructure() { return processSecondaryStructure; } /** * Control whether structure manager will try to annotate mapped sequences * with secondary structure from PDB data. * * @param enable */ public void setProcessSecondaryStructure(boolean enable) { processSecondaryStructure = enable; } /** * debug function - write all mappings to stdout */ public void reportMapping() { if (mappings.isEmpty()) { System.err.println("reportMapping: No PDB/Sequence mappings."); } else { System.err.println("reportMapping: There are " + mappings.size() + " mappings."); int i = 0; for (StructureMapping sm : mappings) { System.err.println("mapping " + i++ + " : " + sm.pdbfile); } } } /** * map between the PDB IDs (or structure identifiers) used by Jalview and the * absolute filenames for PDB data that corresponds to it */ Map pdbIdFileName = new HashMap(); Map pdbFileNameId = new HashMap(); public void registerPDBFile(String idForFile, String absoluteFile) { pdbIdFileName.put(idForFile, absoluteFile); pdbFileNameId.put(absoluteFile, idForFile); } public String findIdForPDBFile(String idOrFile) { String id = pdbFileNameId.get(idOrFile); return id; } public String findFileForPDBId(String idOrFile) { String id = pdbIdFileName.get(idOrFile); return id; } public boolean isPDBFileRegistered(String idOrFile) { return pdbFileNameId.containsKey(idOrFile) || 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 */ boolean relaySeqMappings = true; /** * Enable or disable relay of seqMapping events to other sequences. You might * want to do this if there are many sequence mappings and the host computer * is slow * * @param relay */ public void setRelaySeqMappings(boolean relay) { relaySeqMappings = relay; } /** * get the state of the relay seqMappings flag. * * @return true if sequence mouse overs are being relayed to other mapped * sequences */ public boolean isRelaySeqMappingsEnabled() { return relaySeqMappings; } Vector listeners = new Vector(); /** * register a listener for alignment sequence mouseover events * * @param svl */ public void addStructureViewerListener(Object svl) { if (!listeners.contains(svl)) { listeners.addElement(svl); } } /** * Returns the file name for a mapped PDB id (or null if not mapped). * * @param pdbid * @return */ public String alreadyMappedToFile(String pdbid) { for (StructureMapping sm : mappings) { if (sm.getPdbId().equals(pdbid)) { return sm.pdbfile; } } return null; } /** * Import structure data and register a structure mapping for broadcasting * colouring, mouseovers and selection events (convenience wrapper). * * @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 PDBfile setMapping(SequenceI[] sequence, String[] targetChains, String pdbFile, String protocol) { return setMapping(true, sequence, targetChains, pdbFile, protocol); } /** * create sequence structure mappings between each sequence and the given * pdbFile (retrieved via the given protocol). * * @param forStructureView * when true, record the mapping for use in mouseOvers * * @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 PDBfile setMapping(boolean forStructureView, SequenceI[] sequence, String[] targetChains, String pdbFile, String protocol) { /* * There will be better ways of doing this in the future, for now we'll use * the tried and tested MCview pdb mapping */ boolean parseSecStr = processSecondaryStructure; if (isPDBFileRegistered(pdbFile)) { for (SequenceI sq : sequence) { 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; } } } } } PDBfile pdb = null; try { pdb = new PDBfile(addTempFacAnnot, parseSecStr, secStructServices, pdbFile, protocol); if (pdb.id != null && pdb.id.trim().length() > 0 && AppletFormatAdapter.FILE.equals(protocol)) { registerPDBFile(pdb.id.trim(), pdbFile); } } catch (Exception ex) { ex.printStackTrace(); return null; } String targetChain; for (int s = 0; s < sequence.length; s++) { boolean infChain = true; final SequenceI seq = sequence[s]; if (targetChains != null && targetChains[s] != null) { infChain = false; targetChain = targetChains[s]; } else if (seq.getName().indexOf("|") > -1) { targetChain = seq.getName().substring( seq.getName().lastIndexOf("|") + 1); if (targetChain.length() > 1) { if (targetChain.trim().length() == 0) { targetChain = " "; } else { // not a valid chain identifier targetChain = ""; } } } else { targetChain = ""; } /* * Attempt pairwise alignment of the sequence with each chain in the PDB, * and remember the highest scoring chain */ int max = -10; AlignSeq maxAlignseq = null; String maxChainId = " "; PDBChain maxChain = null; boolean first = true; for (PDBChain chain : pdb.chains) { if (targetChain.length() > 0 && !targetChain.equals(chain.id) && !infChain) { continue; // don't try to map chains don't match. } // TODO: correctly determine sequence type for mixed na/peptide // structures final String type = chain.isNa ? AlignSeq.DNA : AlignSeq.PEP; AlignSeq as = AlignSeq.doGlobalNWAlignment(seq, chain.sequence, type); // equivalent to: // AlignSeq as = new AlignSeq(sequence[s], chain.sequence, type); // as.calcScoreMatrix(); // as.traceAlignment(); if (first || as.maxscore > max || (as.maxscore == max && chain.id.equals(targetChain))) { first = false; maxChain = chain; max = as.maxscore; maxAlignseq = as; maxChainId = chain.id; } } if (maxChain == null) { continue; } final StringBuilder mappingDetails = new StringBuilder(128); mappingDetails.append(NEWLINE).append("PDB Sequence is :") .append(NEWLINE).append("Sequence = ") .append(maxChain.sequence.getSequenceAsString()); mappingDetails.append(NEWLINE).append("No of residues = ") .append(maxChain.residues.size()).append(NEWLINE) .append(NEWLINE); PrintStream ps = new PrintStream(System.out) { @Override public void print(String x) { mappingDetails.append(x); } @Override public void println() { mappingDetails.append(NEWLINE); } }; maxAlignseq.printAlignment(ps); mappingDetails.append(NEWLINE).append("PDB start/end "); mappingDetails.append(String.valueOf(maxAlignseq.seq2start)).append( " "); mappingDetails.append(String.valueOf(maxAlignseq.seq2end)); mappingDetails.append(NEWLINE).append("SEQ start/end "); mappingDetails.append( String.valueOf(maxAlignseq.seq1start + seq.getStart() - 1)) .append(" "); mappingDetails.append(String.valueOf(maxAlignseq.seq1end + seq.getEnd() - 1)); maxChain.makeExactMapping(maxAlignseq, seq); jalview.datamodel.Mapping sqmpping = maxAlignseq .getMappingFromS1(false); jalview.datamodel.Mapping omap = new jalview.datamodel.Mapping( sqmpping.getMap().getInverse()); maxChain.transferRESNUMFeatures(seq, null); // allocate enough slots to store the mapping from positions in // sequence[s] to the associated chain int[][] mapping = new int[seq.findPosition(seq.getLength()) + 2][2]; int resNum = -10000; int index = 0; do { Atom tmp = maxChain.atoms.elementAt(index); if (resNum != tmp.resNumber && tmp.alignmentMapping != -1) { resNum = tmp.resNumber; if (tmp.alignmentMapping >= -1) { // TODO (JAL-1836) address root cause: negative residue no in PDB // file mapping[tmp.alignmentMapping + 1][0] = tmp.resNumber; mapping[tmp.alignmentMapping + 1][1] = tmp.atomIndex; } } index++; } while (index < maxChain.atoms.size()); if (protocol.equals(jalview.io.AppletFormatAdapter.PASTE)) { pdbFile = "INLINE" + pdb.id; } StructureMapping newMapping = new StructureMapping(seq, pdbFile, pdb.id, maxChainId, mapping, mappingDetails.toString()); if (forStructureView) { mappings.add(newMapping); } maxChain.transferResidueAnnotation(newMapping, sqmpping); } // /////// return pdb; } public void removeStructureViewerListener(Object svl, String[] pdbfiles) { listeners.removeElement(svl); if (svl instanceof SequenceListener) { for (int i = 0; i < listeners.size(); i++) { if (listeners.elementAt(i) instanceof StructureListener) { ((StructureListener) listeners.elementAt(i)) .releaseReferences(svl); } } } if (pdbfiles == null) { return; } /* * Remove mappings to the closed listener's PDB files, but first check if * another listener is still interested */ List pdbs = new ArrayList(Arrays.asList(pdbfiles)); StructureListener sl; for (int i = 0; i < listeners.size(); i++) { if (listeners.elementAt(i) instanceof StructureListener) { sl = (StructureListener) listeners.elementAt(i); for (String pdbfile : sl.getPdbFile()) { pdbs.remove(pdbfile); } } } /* * Rebuild the mappings set, retaining only those which are for 'other' PDB * files */ if (pdbs.size() > 0) { List tmp = new ArrayList(); for (StructureMapping sm : mappings) { if (!pdbs.contains(sm.pdbfile)) { tmp.add(sm); } } mappings = tmp; } } /** * Propagate mouseover of a single position in a structure * * @param pdbResNum * @param chain * @param pdbfile */ public void mouseOverStructure(int pdbResNum, String chain, String pdbfile) { AtomSpec atomSpec = new AtomSpec(pdbfile, chain, pdbResNum, 0); List atoms = Collections.singletonList(atomSpec); mouseOverStructure(atoms); } /** * Propagate mouseover or selection of multiple positions in a structure * * @param atoms */ public void mouseOverStructure(List atoms) { if (listeners == null) { // old or prematurely sent event return; } boolean hasSequenceListener = false; for (int i = 0; i < listeners.size(); i++) { if (listeners.elementAt(i) instanceof SequenceListener) { hasSequenceListener = true; } } if (!hasSequenceListener) { return; } SearchResults results = new SearchResults(); for (AtomSpec atom : atoms) { SequenceI lastseq = null; int lastipos = -1; for (StructureMapping sm : mappings) { if (sm.pdbfile.equals(atom.getPdbFile()) && sm.pdbchain.equals(atom.getChain())) { int indexpos = sm.getSeqPos(atom.getPdbResNum()); if (lastipos != indexpos && lastseq != sm.sequence) { results.addResult(sm.sequence, indexpos, indexpos); lastipos = indexpos; lastseq = sm.sequence; // construct highlighted sequence list for (AlignedCodonFrame acf : seqmappings) { acf.markMappedRegion(sm.sequence, indexpos, results); } } } } } for (Object li : listeners) { if (li instanceof SequenceListener) { ((SequenceListener) li).highlightSequence(results); } } } /** * highlight regions associated with a position (indexpos) in seq * * @param seq * the sequence that the mouse over occurred on * @param indexpos * the absolute position being mouseovered in seq (0 to seq.length()) * @param index * the sequence position (if -1, seq.findPosition is called to * resolve the residue number) */ public void mouseOverSequence(SequenceI seq, int indexpos, int index, VamsasSource source) { boolean hasSequenceListeners = handlingVamsasMo || !seqmappings.isEmpty(); SearchResults results = null; if (index == -1) { index = seq.findPosition(indexpos); } for (int i = 0; i < listeners.size(); i++) { Object listener = listeners.elementAt(i); if (listener == source) { // TODO listener (e.g. SeqPanel) is never == source (AlignViewport) // Temporary fudge with SequenceListener.getVamsasSource() continue; } if (listener instanceof StructureListener) { highlightStructure((StructureListener) listener, seq, index); } else { if (listener instanceof SequenceListener) { final SequenceListener seqListener = (SequenceListener) listener; if (hasSequenceListeners && seqListener.getVamsasSource() != source) { if (relaySeqMappings) { if (results == null) { results = MappingUtils.buildSearchResults(seq, index, seqmappings); } if (handlingVamsasMo) { results.addResult(seq, index, index); } if (!results.isEmpty()) { seqListener.highlightSequence(results); } } } } else if (listener instanceof VamsasListener && !handlingVamsasMo) { ((VamsasListener) listener).mouseOverSequence(seq, indexpos, source); } else if (listener instanceof SecondaryStructureListener) { ((SecondaryStructureListener) listener).mouseOverSequence(seq, indexpos, index); } } } } /** * Send suitable messages to a StructureListener to highlight atoms * corresponding to the given sequence position. * * @param sl * @param seq * @param index */ protected void highlightStructure(StructureListener sl, SequenceI seq, int index) { if (!sl.isListeningFor(seq)) { return; } int atomNo; List atoms = new ArrayList(); for (StructureMapping sm : mappings) { if (sm.sequence == seq || sm.sequence == seq.getDatasetSequence()) { atomNo = sm.getAtomNum(index); if (atomNo > 0) { atoms.add(new AtomSpec(sm.pdbfile, sm.pdbchain, sm .getPDBResNum(index), atomNo)); } } } sl.highlightAtoms(atoms); } /** * true if a mouse over event from an external (ie Vamsas) source is being * handled */ boolean handlingVamsasMo = false; long lastmsg = 0; /** * as mouseOverSequence but only route event to SequenceListeners * * @param sequenceI * @param position * in an alignment sequence */ public void mouseOverVamsasSequence(SequenceI sequenceI, int position, VamsasSource source) { handlingVamsasMo = true; long msg = sequenceI.hashCode() * (1 + position); if (lastmsg != msg) { lastmsg = msg; mouseOverSequence(sequenceI, position, -1, source); } handlingVamsasMo = false; } public Annotation[] colourSequenceFromStructure(SequenceI seq, String pdbid) { return null; // THIS WILL NOT BE AVAILABLE IN JALVIEW 2.3, // UNTIL THE COLOUR BY ANNOTATION IS REWORKED /* * Annotation [] annotations = new Annotation[seq.getLength()]; * * StructureListener sl; int atomNo = 0; for (int i = 0; i < * listeners.size(); i++) { if (listeners.elementAt(i) instanceof * StructureListener) { sl = (StructureListener) listeners.elementAt(i); * * for (int j = 0; j < mappings.length; j++) { * * if (mappings[j].sequence == seq && mappings[j].getPdbId().equals(pdbid) * && mappings[j].pdbfile.equals(sl.getPdbFile())) { * System.out.println(pdbid+" "+mappings[j].getPdbId() +" * "+mappings[j].pdbfile); * * java.awt.Color col; for(int index=0; index 0) { col = sl.getColour(atomNo, * mappings[j].getPDBResNum(index), mappings[j].pdbchain, * mappings[j].pdbfile); } * * annotations[index] = new Annotation("X",null,' ',0,col); } return * annotations; } } } } * * return annotations; */ } public void structureSelectionChanged() { } public void sequenceSelectionChanged() { } public void sequenceColoursChanged(Object source) { StructureListener sl; for (int i = 0; i < listeners.size(); i++) { if (listeners.elementAt(i) instanceof StructureListener) { sl = (StructureListener) listeners.elementAt(i); sl.updateColours(source); } } } public StructureMapping[] getMapping(String pdbfile) { List tmp = new ArrayList(); for (StructureMapping sm : mappings) { if (sm.pdbfile.equals(pdbfile)) { tmp.add(sm); } } return tmp.toArray(new StructureMapping[tmp.size()]); } /** * Returns a readable description of all mappings for the given pdbfile to any * of the given sequences * * @param pdbfile * @param seqs * @return */ public String printMappings(String pdbfile, List seqs) { if (pdbfile == null || seqs == null || seqs.isEmpty()) { return ""; } StringBuilder sb = new StringBuilder(64); for (StructureMapping sm : mappings) { if (sm.pdbfile.equals(pdbfile) && seqs.contains(sm.sequence)) { sb.append(sm.mappingDetails); sb.append(NEWLINE); // separator makes it easier to read multiple mappings sb.append("====================="); sb.append(NEWLINE); } } sb.append(NEWLINE); return sb.toString(); } /** * Remove the given mapping * * @param acf */ public void deregisterMapping(AlignedCodonFrame acf) { if (acf != null) { boolean removed = seqmappings.remove(acf); if (removed && seqmappings.isEmpty()) { // debug System.out.println("All mappings removed"); } } } /** * Add each of the given codonFrames to the stored set, if not aready present. * * @param set */ public void registerMappings(Set set) { if (set != null) { for (AlignedCodonFrame acf : set) { registerMapping(acf); } } } /** * Add the given mapping to the stored set, unless already stored. */ public void registerMapping(AlignedCodonFrame acf) { if (acf != null) { if (!seqmappings.contains(acf)) { seqmappings.add(acf); } } } /** * Resets this object to its initial state by removing all registered * listeners, codon mappings, PDB file mappings */ public void resetAll() { if (mappings != null) { mappings.clear(); } if (seqmappings != null) { seqmappings.clear(); } if (sel_listeners != null) { sel_listeners.clear(); } if (listeners != null) { listeners.clear(); } if (commandListeners != null) { commandListeners.clear(); } if (view_listeners != null) { view_listeners.clear(); } if (pdbFileNameId != null) { pdbFileNameId.clear(); } if (pdbIdFileName != null) { pdbIdFileName.clear(); } } public void addSelectionListener(SelectionListener selecter) { if (!sel_listeners.contains(selecter)) { sel_listeners.add(selecter); } } public void removeSelectionListener(SelectionListener toremove) { if (sel_listeners.contains(toremove)) { sel_listeners.remove(toremove); } } public synchronized void sendSelection( jalview.datamodel.SequenceGroup selection, jalview.datamodel.ColumnSelection colsel, SelectionSource source) { for (SelectionListener slis : sel_listeners) { if (slis != source) { slis.selection(selection, colsel, source); } } } Vector view_listeners = new Vector(); public synchronized void sendViewPosition( jalview.api.AlignmentViewPanel source, int startRes, int endRes, int startSeq, int endSeq) { if (view_listeners != null && view_listeners.size() > 0) { Enumeration listeners = view_listeners .elements(); while (listeners.hasMoreElements()) { AlignmentViewPanelListener slis = listeners.nextElement(); if (slis != source) { slis.viewPosition(startRes, endRes, startSeq, endSeq, source); } ; } } } /** * release all references associated with this manager provider * * @param jalviewLite */ public static void release(StructureSelectionManagerProvider jalviewLite) { // synchronized (instances) { if (instances == null) { return; } StructureSelectionManager mnger = (instances.get(jalviewLite)); if (mnger != null) { instances.remove(jalviewLite); try { mnger.finalize(); } catch (Throwable x) { } } } } public void registerPDBEntry(PDBEntry pdbentry) { if (pdbentry.getFile() != null && pdbentry.getFile().trim().length() > 0) { registerPDBFile(pdbentry.getId(), pdbentry.getFile()); } } public void addCommandListener(CommandListener cl) { if (!commandListeners.contains(cl)) { commandListeners.add(cl); } } public boolean hasCommandListener(CommandListener cl) { return this.commandListeners.contains(cl); } public boolean removeCommandListener(CommandListener l) { return commandListeners.remove(l); } /** * Forward a command to any command listeners (except for the command's * source). * * @param command * the command to be broadcast (in its form after being performed) * @param undo * if true, the command was being 'undone' * @param source */ public void commandPerformed(CommandI command, boolean undo, VamsasSource source) { for (CommandListener listener : commandListeners) { listener.mirrorCommand(command, undo, this, source); } } /** * Returns a new CommandI representing the given command as mapped to the * given sequences. If no mapping could be made, or the command is not of a * mappable kind, returns null. * * @param command * @param undo * @param mapTo * @param gapChar * @return */ public CommandI mapCommand(CommandI command, boolean undo, final AlignmentI mapTo, char gapChar) { if (command instanceof EditCommand) { return MappingUtils.mapEditCommand((EditCommand) command, undo, mapTo, gapChar, seqmappings); } else if (command instanceof OrderCommand) { return MappingUtils.mapOrderCommand((OrderCommand) command, undo, mapTo, seqmappings); } return null; } }