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.structures.models;
23 import jalview.api.AlignmentViewPanel;
24 import jalview.api.SequenceRenderer;
25 import jalview.api.StructureSelectionManagerProvider;
26 import jalview.api.structures.JalviewStructureDisplayI;
27 import jalview.datamodel.AlignmentI;
28 import jalview.datamodel.HiddenColumns;
29 import jalview.datamodel.PDBEntry;
30 import jalview.datamodel.SequenceI;
31 import jalview.io.DataSourceType;
32 import jalview.schemes.ColourSchemeI;
33 import jalview.structure.AtomSpec;
34 import jalview.structure.StructureListener;
35 import jalview.structure.StructureMapping;
36 import jalview.structure.StructureMappingcommandSet;
37 import jalview.structure.StructureSelectionManager;
38 import jalview.util.Comparison;
39 import jalview.util.MessageManager;
41 import java.awt.Color;
42 import java.util.ArrayList;
43 import java.util.Arrays;
44 import java.util.BitSet;
45 import java.util.List;
49 * A base class to hold common function for protein structure model binding.
50 * Initial version created by refactoring JMol and Chimera binding models, but
51 * other structure viewers could in principle be accommodated in future.
56 public abstract class AAStructureBindingModel
57 extends SequenceStructureBindingModel
58 implements StructureListener, StructureSelectionManagerProvider
61 private StructureSelectionManager ssm;
64 * distinct PDB entries (pdb files) associated
67 private PDBEntry[] pdbEntry;
70 * sequences mapped to each pdbentry
72 private SequenceI[][] sequence;
75 * array of list of target chains for sequences - tied to pdbentry and sequence[]
77 private List<String>[][] chains;
80 * datasource protocol for access to PDBEntrylatest
82 DataSourceType protocol = null;
84 protected boolean colourBySequence = true;
86 private boolean nucleotide;
88 private boolean finishedInit = false;
91 * current set of model filenames loaded in the Jmol instance
93 protected String[] modelFileNames = null;
95 public String fileLoadingError;
98 * Data bean class to simplify parameterisation in superposeStructures
100 protected class SuperposeData
103 * Constructor with alignment width argument
107 public SuperposeData(int width)
109 pdbResNo = new int[width];
112 public String filename;
116 public String chain = "";
118 public boolean isRna;
121 * The pdb residue number (if any) mapped to each column of the alignment
123 public int[] pdbResNo;
132 public AAStructureBindingModel(StructureSelectionManager ssm,
136 this.sequence = seqs;
147 public AAStructureBindingModel(StructureSelectionManager ssm,
148 PDBEntry[] pdbentry, SequenceI[][] sequenceIs,
149 DataSourceType protocol)
152 this.sequence = sequenceIs;
153 this.nucleotide = Comparison.isNucleotide(sequenceIs);
154 this.pdbEntry = pdbentry;
155 this.protocol = protocol;
159 private boolean resolveChains()
162 * final count of chain mappings discovered
165 // JBPNote: JAL-2693 - this should be a list of chain mappings per
166 // [pdbentry][sequence]
167 List<String>[][] newchains = new List[pdbEntry.length][];
169 for (PDBEntry pdb : pdbEntry)
171 SequenceI[] seqsForPdb = sequence[pe];
172 if (seqsForPdb != null)
174 newchains[pe] = new List[seqsForPdb.length];
176 for (SequenceI asq : seqsForPdb)
178 List<String> chain = (chains != null && chains[pe] != null)
183 chain = new ArrayList<>();
185 newchains[pe][se] = chain;
187 SequenceI sq = (asq.getDatasetSequence() == null) ? asq
188 : asq.getDatasetSequence();
189 if (sq.getAllPDBEntries() != null)
191 for (PDBEntry pdbentry : sq.getAllPDBEntries())
193 if (pdb.getFile() != null && pdbentry.getFile() != null
194 && pdb.getFile().equals(pdbentry.getFile()))
196 String chaincode = pdbentry.getChainCode();
197 if (chaincode != null && chaincode.length() > 0)
199 newchains[pe][se].add(chaincode);
212 return chainmaps > 0;
214 public StructureSelectionManager getSsm()
220 * Returns the i'th PDBEntry (or null)
225 public PDBEntry getPdbEntry(int i)
227 return (pdbEntry != null && pdbEntry.length > i) ? pdbEntry[i] : null;
231 * Answers true if this binding includes the given PDB id, else false
236 public boolean hasPdbId(String pdbId)
238 if (pdbEntry != null)
240 for (PDBEntry pdb : pdbEntry)
242 if (pdb.getId().equals(pdbId))
252 * Returns the number of modelled PDB file entries.
256 public int getPdbCount()
258 return pdbEntry == null ? 0 : pdbEntry.length;
261 public SequenceI[][] getSequence()
266 public List<String>[][] getChains()
271 public DataSourceType getProtocol()
276 // TODO may remove this if calling methods can be pulled up here
277 protected void setPdbentry(PDBEntry[] pdbentry)
279 this.pdbEntry = pdbentry;
282 protected void setSequence(SequenceI[][] sequence)
284 this.sequence = sequence;
287 protected void setChains(List<String>[][] chains)
289 this.chains = chains;
293 * Construct a title string for the viewer window based on the data Jalview
302 public String getViewerTitle(String viewerName, boolean verbose)
304 if (getSequence() == null || getSequence().length < 1
305 || getPdbCount() < 1 || getSequence()[0].length < 1)
307 return ("Jalview " + viewerName + " Window");
309 // TODO: give a more informative title when multiple structures are
311 StringBuilder title = new StringBuilder(64);
312 final PDBEntry pdbe = getPdbEntry(0);
313 title.append(viewerName + " view for " + getSequence()[0][0].getName()
314 + ":" + pdbe.getId());
318 String method = (String) pdbe.getProperty("method");
321 title.append(" Method: ").append(method);
323 String chain = (String) pdbe.getProperty("chains");
326 title.append(" Chain:").append(chain);
329 return title.toString();
333 * Called by after closeViewer is called, to release any resources and
334 * references so they can be garbage collected. Override if needed.
336 protected void releaseUIResources()
341 public boolean isColourBySequence()
343 return colourBySequence;
346 public void setColourBySequence(boolean colourBySequence)
348 this.colourBySequence = colourBySequence;
351 protected void addSequenceAndChain(int pe, SequenceI[] seq,
354 if (pe < 0 || pe >= getPdbCount())
356 throw new Error(MessageManager.formatMessage(
357 "error.implementation_error_no_pdbentry_from_index",
359 { Integer.valueOf(pe).toString() }));
361 List<SequenceI> s = new ArrayList<>();
362 List<List<String>> c = new ArrayList<>();
363 if (getChains() == null)
365 setChains(new List[getPdbCount()][]);
367 if (getSequence()[pe] != null)
369 for (int i = 0; i < getSequence()[pe].length; i++)
371 s.add(getSequence()[pe][i]);
372 if (getChains()[pe] != null)
374 if (i < getChains()[pe].length)
376 c.add(getChains()[pe][i]);
380 c.add(new ArrayList());
385 if (tchain != null && tchain.length > 0)
387 c.add(new ArrayList());
392 for (int i = 0; i < seq.length; i++)
394 if (!s.contains(seq[i]))
397 if (tchain != null && i < tchain.length)
399 List<String> clist = new ArrayList();
401 if (tchain[i] != null)
403 clist.add(tchain[i]);
408 SequenceI[] tmp = s.toArray(new SequenceI[s.size()]);
409 getSequence()[pe] = tmp;
412 List<String>[] tch = c.toArray(new List[c.size()]);
413 getChains()[pe] = tch;
417 getChains()[pe] = null;
422 * add structures and any known sequence associations
424 * @returns the pdb entries added to the current set.
426 public synchronized PDBEntry[] addSequenceAndChain(PDBEntry[] pdbe,
427 SequenceI[][] seq, String[][] chns)
429 List<PDBEntry> v = new ArrayList<>();
430 List<int[]> rtn = new ArrayList<>();
431 for (int i = 0; i < getPdbCount(); i++)
433 v.add(getPdbEntry(i));
435 for (int i = 0; i < pdbe.length; i++)
437 int r = v.indexOf(pdbe[i]);
438 if (r == -1 || r >= getPdbCount())
440 rtn.add(new int[] { v.size(), i });
445 // just make sure the sequence/chain entries are all up to date
446 addSequenceAndChain(r, seq[i], chns[i]);
449 pdbe = v.toArray(new PDBEntry[v.size()]);
453 // expand the tied sequence[] and string[] arrays
454 SequenceI[][] sqs = new SequenceI[getPdbCount()][];
455 List<String>[][] sch = new List[getPdbCount()][];
456 System.arraycopy(getSequence(), 0, sqs, 0, getSequence().length);
457 System.arraycopy(getChains(), 0, sch, 0, this.getChains().length);
460 pdbe = new PDBEntry[rtn.size()];
461 for (int r = 0; r < pdbe.length; r++)
463 int[] stri = (rtn.get(r));
464 // record the pdb file as a new addition
465 pdbe[r] = getPdbEntry(stri[0]);
466 // and add the new sequence/chain entries
467 addSequenceAndChain(stri[0], seq[stri[1]], chns[stri[1]]);
478 * Add sequences to the pe'th pdbentry's sequence set.
483 public void addSequence(int pe, SequenceI[] seq)
485 addSequenceAndChain(pe, seq, null);
489 * add the given sequences to the mapping scope for the given pdb file handle
492 * - pdbFile identifier
494 * - set of sequences it can be mapped to
496 public void addSequenceForStructFile(String pdbFile, SequenceI[] seq)
498 for (int pe = 0; pe < getPdbCount(); pe++)
500 if (getPdbEntry(pe).getFile().equals(pdbFile))
502 addSequence(pe, seq);
508 public abstract void highlightAtoms(List<AtomSpec> atoms);
510 protected boolean isNucleotide()
512 return this.nucleotide;
516 * Returns a readable description of all mappings for the wrapped pdbfile to
517 * any mapped sequences
523 public String printMappings()
525 if (pdbEntry == null)
529 StringBuilder sb = new StringBuilder(128);
530 for (int pdbe = 0; pdbe < getPdbCount(); pdbe++)
532 String pdbfile = getPdbEntry(pdbe).getFile();
533 List<SequenceI> seqs = Arrays.asList(getSequence()[pdbe]);
534 sb.append(getSsm().printMappings(pdbfile, seqs));
536 return sb.toString();
540 * Returns the mapped structure position for a given aligned column of a given
541 * sequence, or -1 if the column is gapped, beyond the end of the sequence, or
542 * not mapped to structure.
549 protected int getMappedPosition(SequenceI seq, int alignedPos,
550 StructureMapping mapping)
552 if (alignedPos >= seq.getLength())
557 if (Comparison.isGap(seq.getCharAt(alignedPos)))
561 int seqPos = seq.findPosition(alignedPos);
562 int pos = mapping.getPDBResNum(seqPos);
567 * Helper method to identify residues that can participate in a structure
568 * superposition command. For each structure, identify a sequence in the
569 * alignment which is mapped to the structure. Identify non-gapped columns in
570 * the sequence which have a mapping to a residue in the structure. Returns
571 * the index of the first structure that has a mapping to the alignment.
574 * the sequence alignment which is the basis of structure
577 * a BitSet, where bit j is set to indicate that every structure has
578 * a mapped residue present in column j (so the column can
579 * participate in structure alignment)
581 * an array of data beans corresponding to pdb file index
584 protected int findSuperposableResidues(AlignmentI alignment,
585 BitSet matched, SuperposeData[] structures)
587 int refStructure = -1;
588 String[] files = getStructureFiles();
593 for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++)
595 StructureMapping[] mappings = getSsm().getMapping(files[pdbfnum]);
599 * Find the first mapped sequence (if any) for this PDB entry which is in
602 final int seqCountForPdbFile = getSequence()[pdbfnum].length;
603 for (int s = 0; s < seqCountForPdbFile; s++)
605 for (StructureMapping mapping : mappings)
607 final SequenceI theSequence = getSequence()[pdbfnum][s];
608 if (mapping.getSequence() == theSequence
609 && alignment.findIndex(theSequence) > -1)
611 if (refStructure < 0)
613 refStructure = pdbfnum;
615 for (int r = 0; r < alignment.getWidth(); r++)
621 int pos = getMappedPosition(theSequence, r, mapping);
622 if (pos < 1 || pos == lastPos)
628 structures[pdbfnum].pdbResNo[r] = pos;
630 String chain = mapping.getChain();
631 if (chain != null && chain.trim().length() > 0)
633 structures[pdbfnum].chain = chain;
635 structures[pdbfnum].pdbId = mapping.getPdbId();
636 structures[pdbfnum].isRna = theSequence.getRNA() != null;
639 * move on to next pdb file (ignore sequences for other chains
640 * for the same structure)
642 s = seqCountForPdbFile;
652 * Returns true if the structure viewer has loaded all of the files of
653 * interest (identified by the file mapping having been set up), or false if
654 * any are still not loaded after a timeout interval.
658 protected boolean waitForFileLoad(String[] files)
661 * give up after 10 secs plus 1 sec per file
663 long starttime = System.currentTimeMillis();
664 long endTime = 10000 + 1000 * files.length + starttime;
665 String notLoaded = null;
667 boolean waiting = true;
668 while (waiting && System.currentTimeMillis() < endTime)
671 for (String file : files)
680 StructureMapping[] sm = getSsm().getMapping(file);
681 if (sm == null || sm.length == 0)
685 } catch (Throwable x)
695 "Timed out waiting for structure viewer to load file "
703 public boolean isListeningFor(SequenceI seq)
705 if (sequence != null)
707 for (SequenceI[] seqs : sequence)
711 for (SequenceI s : seqs)
713 if (s == seq || (s.getDatasetSequence() != null
714 && s.getDatasetSequence() == seq.getDatasetSequence()))
725 public boolean isFinishedInit()
730 public void setFinishedInit(boolean fi)
732 this.finishedInit = fi;
736 * Returns a list of chains mapped in this viewer.
740 public abstract List<String> getChainNames();
743 * Returns the Jalview panel hosting the structure viewer (if any)
747 public JalviewStructureDisplayI getViewer()
752 public abstract void setJalviewColourScheme(ColourSchemeI cs);
755 * Constructs and sends a command to align structures against a reference
756 * structure, based on one or more sequence alignments. May optionally return
757 * an error or warning message for the alignment command.
760 * an array of alignments to process
761 * @param structureIndices
762 * an array of corresponding reference structures (index into pdb
763 * file array); if a negative value is passed, the first PDB file
764 * mapped to an alignment sequence is used as the reference for
767 * an array of corresponding hidden columns for each alignment
770 public abstract String superposeStructures(AlignmentI[] alignments,
771 int[] structureIndices, HiddenColumns[] hiddenCols);
773 public abstract void setBackgroundColour(Color col);
775 protected abstract StructureMappingcommandSet[] getColourBySequenceCommands(
776 String[] files, SequenceRenderer sr, AlignmentViewPanel avp);
779 * returns the current sequenceRenderer that should be used to colour the
786 public abstract SequenceRenderer getSequenceRenderer(
787 AlignmentViewPanel alignment);
789 protected abstract void colourBySequence(
790 StructureMappingcommandSet[] colourBySequenceCommands);
792 public abstract void colourByChain();
794 public abstract void colourByCharge();
797 * colour any structures associated with sequences in the given alignment
798 * using the getFeatureRenderer() and getSequenceRenderer() renderers but only
799 * if colourBySequence is enabled.
801 public void colourBySequence(AlignmentViewPanel alignmentv)
803 if (!colourBySequence || !isLoadingFinished())
807 if (getSsm() == null)
811 String[] files = getStructureFiles();
813 SequenceRenderer sr = getSequenceRenderer(alignmentv);
815 StructureMappingcommandSet[] colourBySequenceCommands = getColourBySequenceCommands(
816 files, sr, alignmentv);
817 colourBySequence(colourBySequenceCommands);
820 public boolean hasFileLoadingError()
822 return fileLoadingError != null && fileLoadingError.length() > 0;
825 public abstract jalview.api.FeatureRenderer getFeatureRenderer(
826 AlignmentViewPanel alignment);