/* * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$) * Copyright (C) $$Year-Rel$$ 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.structures.models; import jalview.api.AlignmentViewPanel; import jalview.api.SequenceRenderer; import jalview.api.StructureSelectionManagerProvider; import jalview.api.structures.JalviewStructureDisplayI; import jalview.datamodel.AlignmentI; import jalview.datamodel.HiddenColumns; import jalview.datamodel.PDBEntry; import jalview.datamodel.SequenceI; import jalview.io.DataSourceType; import jalview.schemes.ColourSchemeI; import jalview.structure.AtomSpec; import jalview.structure.StructureListener; import jalview.structure.StructureMapping; import jalview.structure.StructureMappingcommandSet; import jalview.structure.StructureSelectionManager; import jalview.util.Comparison; import jalview.util.MessageManager; import java.awt.Color; import java.util.ArrayList; import java.util.Arrays; import java.util.BitSet; import java.util.List; /** * * A base class to hold common function for protein structure model binding. * Initial version created by refactoring JMol and Chimera binding models, but * other structure viewers could in principle be accommodated in future. * * @author gmcarstairs * */ public abstract class AAStructureBindingModel extends SequenceStructureBindingModel implements StructureListener, StructureSelectionManagerProvider { private StructureSelectionManager ssm; /* * distinct PDB entries (pdb files) associated * with sequences */ private PDBEntry[] pdbEntry; /* * sequences mapped to each pdbentry */ private SequenceI[][] sequence; /* * array of target chains for sequences - tied to pdbentry and sequence[] */ private String[][] chains; /* * datasource protocol for access to PDBEntrylatest */ DataSourceType protocol = null; protected boolean colourBySequence = true; private boolean nucleotide; private boolean finishedInit = false; /** * current set of model filenames loaded in the Jmol instance */ protected String[] modelFileNames = null; public String fileLoadingError; /** * Data bean class to simplify parameterisation in superposeStructures */ protected class SuperposeData { /** * Constructor with alignment width argument * * @param width */ public SuperposeData(int width) { pdbResNo = new int[width]; } public String filename; public String pdbId; public String chain = ""; public boolean isRna; /* * The pdb residue number (if any) mapped to each column of the alignment */ public int[] pdbResNo; } /** * Constructor * * @param ssm * @param seqs */ public AAStructureBindingModel(StructureSelectionManager ssm, SequenceI[][] seqs) { this.ssm = ssm; this.sequence = seqs; } /** * Constructor * * @param ssm * @param pdbentry * @param sequenceIs * @param protocol */ public AAStructureBindingModel(StructureSelectionManager ssm, PDBEntry[] pdbentry, SequenceI[][] sequenceIs, DataSourceType protocol) { this.ssm = ssm; this.sequence = sequenceIs; this.nucleotide = Comparison.isNucleotide(sequenceIs); this.pdbEntry = pdbentry; this.protocol = protocol; resolveChains(); } private boolean resolveChains() { /** * final count of chain mappings discovered */ int chainmaps = 0; // JBPNote: JAL-2693 - this should be a list of chain mappings per // [pdbentry][sequence] String[][] newchains = new String[pdbEntry.length][]; int pe = 0; for (PDBEntry pdb : pdbEntry) { SequenceI[] seqsForPdb = sequence[pe]; if (seqsForPdb != null) { newchains[pe] = new String[seqsForPdb.length]; int se = 0; for (SequenceI asq : seqsForPdb) { String chain = (chains != null && chains[pe] != null) ? chains[pe][se] : null; SequenceI sq = (asq.getDatasetSequence() == null) ? asq : asq.getDatasetSequence(); if (sq.getAllPDBEntries() != null) { for (PDBEntry pdbentry : sq.getAllPDBEntries()) { if (pdb.getFile() != null && pdbentry.getFile() != null && pdb.getFile().equals(pdbentry.getFile())) { String chaincode = pdbentry.getChainCode(); if (chaincode != null && chaincode.length() > 0) { chain = chaincode; chainmaps++; break; } } } } newchains[pe][se] = chain; se++; } pe++; } } chains = newchains; return chainmaps > 0; } public StructureSelectionManager getSsm() { return ssm; } /** * Returns the i'th PDBEntry (or null) * * @param i * @return */ public PDBEntry getPdbEntry(int i) { return (pdbEntry != null && pdbEntry.length > i) ? pdbEntry[i] : null; } /** * Answers true if this binding includes the given PDB id, else false * * @param pdbId * @return */ public boolean hasPdbId(String pdbId) { if (pdbEntry != null) { for (PDBEntry pdb : pdbEntry) { if (pdb.getId().equals(pdbId)) { return true; } } } return false; } /** * Returns the number of modelled PDB file entries. * * @return */ public int getPdbCount() { return pdbEntry == null ? 0 : pdbEntry.length; } public SequenceI[][] getSequence() { return sequence; } public String[][] getChains() { return chains; } public DataSourceType getProtocol() { return protocol; } // TODO may remove this if calling methods can be pulled up here protected void setPdbentry(PDBEntry[] pdbentry) { this.pdbEntry = pdbentry; } protected void setSequence(SequenceI[][] sequence) { this.sequence = sequence; } protected void setChains(String[][] chains) { this.chains = chains; } /** * Construct a title string for the viewer window based on the data Jalview * knows about * * @param viewerName * TODO * @param verbose * * @return */ public String getViewerTitle(String viewerName, boolean verbose) { if (getSequence() == null || getSequence().length < 1 || getPdbCount() < 1 || getSequence()[0].length < 1) { return ("Jalview " + viewerName + " Window"); } // TODO: give a more informative title when multiple structures are // displayed. StringBuilder title = new StringBuilder(64); final PDBEntry pdbe = getPdbEntry(0); title.append(viewerName + " view for " + getSequence()[0][0].getName() + ":" + pdbe.getId()); if (verbose) { String method = (String) pdbe.getProperty("method"); if (method != null) { title.append(" Method: ").append(method); } String chain = (String) pdbe.getProperty("chains"); if (chain != null) { title.append(" Chain:").append(chain); } } return title.toString(); } /** * Called by after closeViewer is called, to release any resources and * references so they can be garbage collected. Override if needed. */ protected void releaseUIResources() { } public boolean isColourBySequence() { return colourBySequence; } public void setColourBySequence(boolean colourBySequence) { this.colourBySequence = colourBySequence; } protected void addSequenceAndChain(int pe, SequenceI[] seq, String[] tchain) { if (pe < 0 || pe >= getPdbCount()) { throw new Error(MessageManager.formatMessage( "error.implementation_error_no_pdbentry_from_index", new Object[] { Integer.valueOf(pe).toString() })); } final String nullChain = "TheNullChain"; List s = new ArrayList(); List c = new ArrayList(); if (getChains() == null) { setChains(new String[getPdbCount()][]); } if (getSequence()[pe] != null) { for (int i = 0; i < getSequence()[pe].length; i++) { s.add(getSequence()[pe][i]); if (getChains()[pe] != null) { if (i < getChains()[pe].length) { c.add(getChains()[pe][i]); } else { c.add(nullChain); } } else { if (tchain != null && tchain.length > 0) { c.add(nullChain); } } } } for (int i = 0; i < seq.length; i++) { if (!s.contains(seq[i])) { s.add(seq[i]); if (tchain != null && i < tchain.length) { c.add(tchain[i] == null ? nullChain : tchain[i]); } } } SequenceI[] tmp = s.toArray(new SequenceI[s.size()]); getSequence()[pe] = tmp; if (c.size() > 0) { String[] tch = c.toArray(new String[c.size()]); for (int i = 0; i < tch.length; i++) { if (tch[i] == nullChain) { tch[i] = null; } } getChains()[pe] = tch; } else { getChains()[pe] = null; } } /** * add structures and any known sequence associations * * @returns the pdb entries added to the current set. */ public synchronized PDBEntry[] addSequenceAndChain(PDBEntry[] pdbe, SequenceI[][] seq, String[][] chns) { List v = new ArrayList(); List rtn = new ArrayList(); for (int i = 0; i < getPdbCount(); i++) { v.add(getPdbEntry(i)); } for (int i = 0; i < pdbe.length; i++) { int r = v.indexOf(pdbe[i]); if (r == -1 || r >= getPdbCount()) { rtn.add(new int[] { v.size(), i }); v.add(pdbe[i]); } else { // just make sure the sequence/chain entries are all up to date addSequenceAndChain(r, seq[i], chns[i]); } } pdbe = v.toArray(new PDBEntry[v.size()]); setPdbentry(pdbe); if (rtn.size() > 0) { // expand the tied sequence[] and string[] arrays SequenceI[][] sqs = new SequenceI[getPdbCount()][]; String[][] sch = new String[getPdbCount()][]; System.arraycopy(getSequence(), 0, sqs, 0, getSequence().length); System.arraycopy(getChains(), 0, sch, 0, this.getChains().length); setSequence(sqs); setChains(sch); pdbe = new PDBEntry[rtn.size()]; for (int r = 0; r < pdbe.length; r++) { int[] stri = (rtn.get(r)); // record the pdb file as a new addition pdbe[r] = getPdbEntry(stri[0]); // and add the new sequence/chain entries addSequenceAndChain(stri[0], seq[stri[1]], chns[stri[1]]); } } else { pdbe = null; } return pdbe; } /** * Add sequences to the pe'th pdbentry's sequence set. * * @param pe * @param seq */ public void addSequence(int pe, SequenceI[] seq) { addSequenceAndChain(pe, seq, null); } /** * add the given sequences to the mapping scope for the given pdb file handle * * @param pdbFile * - pdbFile identifier * @param seq * - set of sequences it can be mapped to */ public void addSequenceForStructFile(String pdbFile, SequenceI[] seq) { for (int pe = 0; pe < getPdbCount(); pe++) { if (getPdbEntry(pe).getFile().equals(pdbFile)) { addSequence(pe, seq); } } } @Override public abstract void highlightAtoms(List atoms); protected boolean isNucleotide() { return this.nucleotide; } /** * Returns a readable description of all mappings for the wrapped pdbfile to * any mapped sequences * * @param pdbfile * @param seqs * @return */ public String printMappings() { if (pdbEntry == null) { return ""; } StringBuilder sb = new StringBuilder(128); for (int pdbe = 0; pdbe < getPdbCount(); pdbe++) { String pdbfile = getPdbEntry(pdbe).getFile(); List seqs = Arrays.asList(getSequence()[pdbe]); sb.append(getSsm().printMappings(pdbfile, seqs)); } return sb.toString(); } /** * Returns the mapped structure position for a given aligned column of a given * sequence, or -1 if the column is gapped, beyond the end of the sequence, or * not mapped to structure. * * @param seq * @param alignedPos * @param mapping * @return */ protected int getMappedPosition(SequenceI seq, int alignedPos, StructureMapping mapping) { if (alignedPos >= seq.getLength()) { return -1; } if (Comparison.isGap(seq.getCharAt(alignedPos))) { return -1; } int seqPos = seq.findPosition(alignedPos); int pos = mapping.getPDBResNum(seqPos); return pos; } /** * Helper method to identify residues that can participate in a structure * superposition command. For each structure, identify a sequence in the * alignment which is mapped to the structure. Identify non-gapped columns in * the sequence which have a mapping to a residue in the structure. Returns * the index of the first structure that has a mapping to the alignment. * * @param alignment * the sequence alignment which is the basis of structure * superposition * @param matched * a BitSet, where bit j is set to indicate that every structure has * a mapped residue present in column j (so the column can * participate in structure alignment) * @param structures * an array of data beans corresponding to pdb file index * @return */ protected int findSuperposableResidues(AlignmentI alignment, BitSet matched, SuperposeData[] structures) { int refStructure = -1; String[] files = getStructureFiles(); if (files == null) { return -1; } for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++) { StructureMapping[] mappings = getSsm().getMapping(files[pdbfnum]); int lastPos = -1; /* * Find the first mapped sequence (if any) for this PDB entry which is in * the alignment */ final int seqCountForPdbFile = getSequence()[pdbfnum].length; for (int s = 0; s < seqCountForPdbFile; s++) { for (StructureMapping mapping : mappings) { final SequenceI theSequence = getSequence()[pdbfnum][s]; if (mapping.getSequence() == theSequence && alignment.findIndex(theSequence) > -1) { if (refStructure < 0) { refStructure = pdbfnum; } for (int r = 0; r < alignment.getWidth(); r++) { if (!matched.get(r)) { continue; } int pos = getMappedPosition(theSequence, r, mapping); if (pos < 1 || pos == lastPos) { matched.clear(r); continue; } lastPos = pos; structures[pdbfnum].pdbResNo[r] = pos; } String chain = mapping.getChain(); if (chain != null && chain.trim().length() > 0) { structures[pdbfnum].chain = chain; } structures[pdbfnum].pdbId = mapping.getPdbId(); structures[pdbfnum].isRna = theSequence.getRNA() != null; /* * move on to next pdb file (ignore sequences for other chains * for the same structure) */ s = seqCountForPdbFile; break; } } } } return refStructure; } /** * Returns true if the structure viewer has loaded all of the files of * interest (identified by the file mapping having been set up), or false if * any are still not loaded after a timeout interval. * * @param files */ protected boolean waitForFileLoad(String[] files) { /* * give up after 10 secs plus 1 sec per file */ long starttime = System.currentTimeMillis(); long endTime = 10000 + 1000 * files.length + starttime; String notLoaded = null; boolean waiting = true; while (waiting && System.currentTimeMillis() < endTime) { waiting = false; for (String file : files) { notLoaded = file; if (file == null) { continue; } try { StructureMapping[] sm = getSsm().getMapping(file); if (sm == null || sm.length == 0) { waiting = true; } } catch (Throwable x) { waiting = true; } } } if (waiting) { System.err.println( "Timed out waiting for structure viewer to load file " + notLoaded); return false; } return true; } @Override public boolean isListeningFor(SequenceI seq) { if (sequence != null) { for (SequenceI[] seqs : sequence) { if (seqs != null) { for (SequenceI s : seqs) { if (s == seq || (s.getDatasetSequence() != null && s.getDatasetSequence() == seq.getDatasetSequence())) { return true; } } } } } return false; } public boolean isFinishedInit() { return finishedInit; } public void setFinishedInit(boolean fi) { this.finishedInit = fi; } /** * Returns a list of chains mapped in this viewer. * * @return */ public abstract List getChainNames(); /** * Returns the Jalview panel hosting the structure viewer (if any) * * @return */ public JalviewStructureDisplayI getViewer() { return null; } public abstract void setJalviewColourScheme(ColourSchemeI cs); /** * Constructs and sends a command to align structures against a reference * structure, based on one or more sequence alignments. May optionally return * an error or warning message for the alignment command. * * @param alignments * an array of alignments to process * @param structureIndices * an array of corresponding reference structures (index into pdb * file array); if a negative value is passed, the first PDB file * mapped to an alignment sequence is used as the reference for * superposition * @param hiddenCols * an array of corresponding hidden columns for each alignment * @return */ public abstract String superposeStructures(AlignmentI[] alignments, int[] structureIndices, HiddenColumns[] hiddenCols); public abstract void setBackgroundColour(Color col); protected abstract StructureMappingcommandSet[] getColourBySequenceCommands( String[] files, SequenceRenderer sr, AlignmentViewPanel avp); /** * returns the current sequenceRenderer that should be used to colour the * structures * * @param alignment * * @return */ public abstract SequenceRenderer getSequenceRenderer( AlignmentViewPanel alignment); protected abstract void colourBySequence( StructureMappingcommandSet[] colourBySequenceCommands); public abstract void colourByChain(); public abstract void colourByCharge(); /** * colour any structures associated with sequences in the given alignment * using the getFeatureRenderer() and getSequenceRenderer() renderers but only * if colourBySequence is enabled. */ public void colourBySequence(AlignmentViewPanel alignmentv) { if (!colourBySequence || !isLoadingFinished()) { return; } if (getSsm() == null) { return; } String[] files = getStructureFiles(); SequenceRenderer sr = getSequenceRenderer(alignmentv); StructureMappingcommandSet[] colourBySequenceCommands = getColourBySequenceCommands( files, sr, alignmentv); colourBySequence(colourBySequenceCommands); } public boolean hasFileLoadingError() { return fileLoadingError != null && fileLoadingError.length() > 0; } public abstract jalview.api.FeatureRenderer getFeatureRenderer( AlignmentViewPanel alignment); }