/* * Jalview - A Sequence Alignment Editor and Viewer (Version 2.8.2b1) * Copyright (C) 2014 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.datamodel.AlignedCodonFrame; import jalview.datamodel.AlignmentAnnotation; import jalview.datamodel.Annotation; import jalview.datamodel.PDBEntry; import jalview.datamodel.SearchResults; import jalview.datamodel.SequenceI; import jalview.io.AppletFormatAdapter; import jalview.util.MessageManager; import java.io.PrintStream; import java.util.Enumeration; import java.util.HashMap; import java.util.IdentityHashMap; import java.util.Vector; import MCview.Atom; import MCview.PDBChain; public class StructureSelectionManager { static IdentityHashMap instances; StructureMapping[] mappings; private boolean processSecondaryStructure = false, secStructServices = false, addTempFacAnnot = false; /** * @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 == null) { System.err.println("reportMapping: No PDB/Sequence mappings."); } else { System.err.println("reportMapping: There are " + mappings.length + " mappings."); for (int m = 0; m < mappings.length; m++) { System.err.println("mapping " + m + " : " + mappings[m].pdbfile); } } } /** * map between the PDB IDs (or structure identifiers) used by Jalview and the * absolute filenames for PDB data that corresponds to it */ HashMap pdbIdFileName = new HashMap(), 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); } } public String alreadyMappedToFile(String pdbid) { if (mappings != null) { for (int i = 0; i < mappings.length; i++) { if (mappings[i].getPdbId().equals(pdbid)) { return mappings[i].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 MCview.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 MCview.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 */ MCview.PDBfile pdb = null; 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 (MCview.PDBfile.isCalcIdForFile(ala, findIdForPDBFile(pdbFile))) { parseSecStr = false; } } } } } try { pdb = new MCview.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; if (targetChains != null && targetChains[s] != null) { infChain = false; targetChain = targetChains[s]; } else if (sequence[s].getName().indexOf("|") > -1) { targetChain = sequence[s].getName().substring( sequence[s].getName().lastIndexOf("|") + 1); if (targetChain.length() > 1) { if (targetChain.trim().length() == 0) { targetChain = " "; } else { // not a valid chain identifier targetChain = ""; } } } else { targetChain = ""; } int max = -10; AlignSeq maxAlignseq = null; String maxChainId = " "; PDBChain maxChain = null; boolean first = true; for (int i = 0; i < pdb.chains.size(); i++) { PDBChain chain = (pdb.chains.elementAt(i)); 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 AlignSeq as = new AlignSeq(sequence[s], pdb.chains.elementAt(i).sequence, pdb.chains.elementAt(i).isNa ? AlignSeq.DNA : AlignSeq.PEP); 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 StringBuffer mappingDetails = new StringBuffer(); mappingDetails.append("\n\nPDB Sequence is :\nSequence = " + maxChain.sequence.getSequenceAsString()); mappingDetails.append("\nNo of residues = " + maxChain.residues.size() + "\n\n"); PrintStream ps = new PrintStream(System.out) { @Override public void print(String x) { mappingDetails.append(x); } @Override public void println() { mappingDetails.append("\n"); } }; maxAlignseq.printAlignment(ps); mappingDetails.append("\nPDB start/end " + maxAlignseq.seq2start + " " + maxAlignseq.seq2end); mappingDetails.append("\nSEQ start/end " + (maxAlignseq.seq1start + sequence[s].getStart() - 1) + " " + (maxAlignseq.seq1end + sequence[s].getEnd() - 1)); maxChain.makeExactMapping(maxAlignseq, sequence[s]); jalview.datamodel.Mapping sqmpping = maxAlignseq .getMappingFromS1(false); jalview.datamodel.Mapping omap = new jalview.datamodel.Mapping( sqmpping.getMap().getInverse()); maxChain.transferRESNUMFeatures(sequence[s], null); // allocate enough slots to store the mapping from positions in // sequence[s] to the associated chain int[][] mapping = new int[sequence[s].findPosition(sequence[s] .getLength()) + 2][2]; int resNum = -10000; int index = 0; do { Atom tmp = (Atom) maxChain.atoms.elementAt(index); if (resNum != tmp.resNumber && tmp.alignmentMapping != -1) { resNum = tmp.resNumber; 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(sequence[s], pdbFile, pdb.id, maxChainId, mapping, mappingDetails.toString()); if (forStructureView) { if (mappings == null) { mappings = new StructureMapping[1]; } else { StructureMapping[] tmp = new StructureMapping[mappings.length + 1]; System.arraycopy(mappings, 0, tmp, 0, mappings.length); mappings = tmp; } mappings[mappings.length - 1] = 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; } String[] handlepdbs; Vector pdbs = new Vector(); for (int i = 0; i < pdbfiles.length; pdbs.addElement(pdbfiles[i++])) { ; } StructureListener sl; for (int i = 0; i < listeners.size(); i++) { if (listeners.elementAt(i) instanceof StructureListener) { sl = (StructureListener) listeners.elementAt(i); handlepdbs = sl.getPdbFile(); for (int j = 0; j < handlepdbs.length; j++) { if (pdbs.contains(handlepdbs[j])) { pdbs.removeElement(handlepdbs[j]); } } } } if (pdbs.size() > 0 && mappings != null) { Vector tmp = new Vector(); for (int i = 0; i < mappings.length; i++) { if (!pdbs.contains(mappings[i].pdbfile)) { tmp.addElement(mappings[i]); } } mappings = new StructureMapping[tmp.size()]; tmp.copyInto(mappings); } } public void mouseOverStructure(int pdbResNum, String chain, String pdbfile) { if (listeners == null) { // old or prematurely sent event return; } boolean hasSequenceListeners = handlingVamsasMo || seqmappings != null; SearchResults results = null; SequenceI lastseq = null; int lastipos = -1, indexpos; for (int i = 0; i < listeners.size(); i++) { if (listeners.elementAt(i) instanceof SequenceListener) { if (results == null) { results = new SearchResults(); } if (mappings != null) { for (int j = 0; j < mappings.length; j++) { if (mappings[j].pdbfile.equals(pdbfile) && mappings[j].pdbchain.equals(chain)) { indexpos = mappings[j].getSeqPos(pdbResNum); if (lastipos != indexpos && lastseq != mappings[j].sequence) { results.addResult(mappings[j].sequence, indexpos, indexpos); lastipos = indexpos; lastseq = mappings[j].sequence; // construct highlighted sequence list if (seqmappings != null) { Enumeration e = seqmappings.elements(); while (e.hasMoreElements()) { ((AlignedCodonFrame) e.nextElement()).markMappedRegion( mappings[j].sequence, indexpos, results); } } } } } } } } if (results != null) { for (int i = 0; i < listeners.size(); i++) { Object li = listeners.elementAt(i); if (li instanceof SequenceListener) { ((SequenceListener) li).highlightSequence(results); } } } } Vector seqmappings = null; // should be a simpler list of mapped seuqence /** * highlight regions associated with a position (indexpos) in seq * * @param seq * the sequeence that the mouse over occured 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 != null; SearchResults results = null; if (index == -1) { index = seq.findPosition(indexpos); } StructureListener sl; int atomNo = 0; for (int i = 0; i < listeners.size(); i++) { Object listener = listeners.elementAt(i); if (listener == source) { continue; } if (listener instanceof StructureListener) { sl = (StructureListener) listener; if (mappings == null) { continue; } for (int j = 0; j < mappings.length; j++) { if (mappings[j].sequence == seq || mappings[j].sequence == seq.getDatasetSequence()) { atomNo = mappings[j].getAtomNum(index); if (atomNo > 0) { sl.highlightAtom(atomNo, mappings[j].getPDBResNum(index), mappings[j].pdbchain, mappings[j].pdbfile); } } } } else { if (relaySeqMappings && hasSequenceListeners && listener instanceof SequenceListener) { // DEBUG // System.err.println("relay Seq " + seq.getDisplayId(false) + " " + // index); if (results == null) { results = new SearchResults(); if (index >= seq.getStart() && index <= seq.getEnd()) { // construct highlighted sequence list if (seqmappings != null) { Enumeration e = seqmappings.elements(); while (e.hasMoreElements()) { ((AlignedCodonFrame) e.nextElement()).markMappedRegion( seq, index, results); } } // hasSequenceListeners = results.getSize() > 0; if (handlingVamsasMo) { // maybe have to resolve seq to a dataset seqeunce... // add in additional direct sequence and/or dataset sequence // highlighting results.addResult(seq, index, index); } } } if (hasSequenceListeners) { ((SequenceListener) listener).highlightSequence(results); } } else if (listener instanceof VamsasListener && !handlingVamsasMo) { // DEBUG // System.err.println("Vamsas from Seq " + seq.getDisplayId(false) + " // " + // index); // pass the mouse over and absolute position onto the // VamsasListener(s) ((VamsasListener) listener).mouseOver(seq, indexpos, source); } else if (listener instanceof SecondaryStructureListener) { ((SecondaryStructureListener) listener).mouseOverSequence(seq, indexpos); } } } } /** * 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) { Vector tmp = new Vector(); if (mappings != null) { for (int i = 0; i < mappings.length; i++) { if (mappings[i].pdbfile.equals(pdbfile)) { tmp.addElement(mappings[i]); } } } StructureMapping[] ret = new StructureMapping[tmp.size()]; for (int i = 0; i < tmp.size(); i++) { ret[i] = (StructureMapping) tmp.elementAt(i); } return ret; } public String printMapping(String pdbfile) { StringBuffer sb = new StringBuffer(); for (int i = 0; i < mappings.length; i++) { if (mappings[i].pdbfile.equals(pdbfile)) { sb.append(mappings[i].mappingDetails); } } return sb.toString(); } private int[] seqmappingrefs = null; // refcount for seqmappings elements private synchronized void modifySeqMappingList(boolean add, AlignedCodonFrame[] codonFrames) { if (!add && (seqmappings == null || seqmappings.size() == 0)) { return; } if (seqmappings == null) { seqmappings = new Vector(); } if (codonFrames != null && codonFrames.length > 0) { for (int cf = 0; cf < codonFrames.length; cf++) { if (seqmappings.contains(codonFrames[cf])) { if (add) { seqmappingrefs[seqmappings.indexOf(codonFrames[cf])]++; } else { if (--seqmappingrefs[seqmappings.indexOf(codonFrames[cf])] <= 0) { int pos = seqmappings.indexOf(codonFrames[cf]); int[] nr = new int[seqmappingrefs.length - 1]; if (pos > 0) { System.arraycopy(seqmappingrefs, 0, nr, 0, pos); } if (pos < seqmappingrefs.length - 1) { System.arraycopy(seqmappingrefs, pos + 1, nr, 0, seqmappingrefs.length - pos - 2); } } } } else { if (add) { seqmappings.addElement(codonFrames[cf]); int[] nsr = new int[(seqmappingrefs == null) ? 1 : seqmappingrefs.length + 1]; if (seqmappingrefs != null && seqmappingrefs.length > 0) { System.arraycopy(seqmappingrefs, 0, nsr, 0, seqmappingrefs.length); } nsr[(seqmappingrefs == null) ? 0 : seqmappingrefs.length] = 1; seqmappingrefs = nsr; } } } } } public void removeMappings(AlignedCodonFrame[] codonFrames) { modifySeqMappingList(false, codonFrames); } public void addMappings(AlignedCodonFrame[] codonFrames) { modifySeqMappingList(true, codonFrames); } Vector sel_listeners = new Vector(); public void addSelectionListener(SelectionListener selecter) { if (!sel_listeners.contains(selecter)) { sel_listeners.addElement(selecter); } } public void removeSelectionListener(SelectionListener toremove) { if (sel_listeners.contains(toremove)) { sel_listeners.removeElement(toremove); } } public synchronized void sendSelection( jalview.datamodel.SequenceGroup selection, jalview.datamodel.ColumnSelection colsel, SelectionSource source) { if (sel_listeners != null && sel_listeners.size() > 0) { Enumeration listeners = sel_listeners.elements(); while (listeners.hasMoreElements()) { SelectionListener slis = ((SelectionListener) listeners .nextElement()); 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); } ; } } } public void finalize() throws Throwable { if (listeners != null) { listeners.clear(); listeners = null; } if (pdbIdFileName != null) { pdbIdFileName.clear(); pdbIdFileName = null; } if (sel_listeners != null) { sel_listeners.clear(); sel_listeners = null; } if (view_listeners != null) { view_listeners.clear(); view_listeners = null; } mappings = null; seqmappingrefs = null; } /** * 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()); } } }