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.
23 import jalview.api.structures.JalviewStructureDisplayI;
24 import jalview.bin.Cache;
25 import jalview.datamodel.PDBEntry;
26 import jalview.datamodel.SequenceI;
27 import jalview.datamodel.StructureViewerModel;
28 import jalview.structure.StructureMapping;
29 import jalview.structure.StructureSelectionManager;
30 import jalview.util.MessageManager;
31 import jalview.ws.DBRefFetcher;
32 import jalview.ws.sifts.SiftsSettings;
34 import java.awt.Rectangle;
35 import java.util.ArrayList;
36 import java.util.HashMap;
37 import java.util.LinkedHashMap;
38 import java.util.List;
40 import java.util.Map.Entry;
43 * A proxy for handling structure viewers, that orchestrates adding selected
44 * structures, associated with sequences in Jalview, to an existing viewer, or
45 * opening a new one. Currently supports either Jmol or Chimera as the structure
50 public class StructureViewer
52 private static final String UNKNOWN_VIEWER_TYPE = "Unknown structure viewer type ";
54 StructureSelectionManager ssm;
57 * decide if new structures are aligned to existing ones
59 private boolean superposeAdded = true;
61 public enum ViewerType
69 * @param structureSelectionManager
71 public StructureViewer(StructureSelectionManager structureSelectionManager)
73 ssm = structureSelectionManager;
77 * Factory to create a proxy for modifying existing structure viewer
80 public static StructureViewer reconfigure(
81 JalviewStructureDisplayI display)
83 StructureViewer sv = new StructureViewer(display.getBinding().getSsm());
89 public String toString()
93 return sview.toString();
97 public ViewerType getViewerType()
99 String viewType = Cache.getDefault(Preferences.STRUCTURE_DISPLAY,
100 ViewerType.JMOL.name());
101 return ViewerType.valueOf(viewType);
104 public void setViewerType(ViewerType type)
106 Cache.setProperty(Preferences.STRUCTURE_DISPLAY, type.name());
110 * View multiple PDB entries, each with associated sequences
117 public JalviewStructureDisplayI viewStructures(PDBEntry[] pdbs,
118 SequenceI[] seqs, AlignmentPanel ap)
120 JalviewStructureDisplayI viewer = onlyOnePdb(pdbs, seqs, ap);
124 * user added structure to an existing viewer - all done
129 ViewerType viewerType = getViewerType();
131 Map<PDBEntry, SequenceI[]> seqsForPdbs = getSequencesForPdbs(pdbs,
133 PDBEntry[] pdbsForFile = seqsForPdbs.keySet().toArray(
134 new PDBEntry[seqsForPdbs.size()]);
135 SequenceI[][] theSeqs = seqsForPdbs.values().toArray(
136 new SequenceI[seqsForPdbs.size()][]);
139 sview.setAlignAddedStructures(superposeAdded);
140 new Thread(new Runnable()
146 for (int pdbep = 0; pdbep < pdbsForFile.length; pdbep++)
148 PDBEntry pdb = pdbsForFile[pdbep];
149 if (!sview.addAlreadyLoadedFile(theSeqs[pdbep], null, ap,
152 sview.addToExistingViewer(pdb, theSeqs[pdbep], null, ap,
157 sview.updateTitleAndMenus();
163 if (viewerType.equals(ViewerType.JMOL))
165 sview = new AppJmol(ap, superposeAdded, pdbsForFile, theSeqs);
167 else if (viewerType.equals(ViewerType.CHIMERA))
169 sview = new ChimeraViewFrame(pdbsForFile, superposeAdded, theSeqs,
174 Cache.log.error(UNKNOWN_VIEWER_TYPE + getViewerType().toString());
180 * Converts the list of selected PDB entries (possibly including duplicates
181 * for multiple chains), and corresponding sequences, into a map of sequences
182 * for each distinct PDB file. Returns null if either argument is null, or
183 * their lengths do not match.
189 Map<PDBEntry, SequenceI[]> getSequencesForPdbs(PDBEntry[] pdbs,
192 if (pdbs == null || seqs == null || pdbs.length != seqs.length)
198 * we want only one 'representative' PDBEntry per distinct file name
199 * (there may be entries for distinct chains)
201 Map<String, PDBEntry> pdbsSeen = new HashMap<>();
204 * LinkedHashMap preserves order of PDB entries (significant if they
205 * will get superimposed to the first structure)
207 Map<PDBEntry, List<SequenceI>> pdbSeqs = new LinkedHashMap<>();
208 for (int i = 0; i < pdbs.length; i++)
210 PDBEntry pdb = pdbs[i];
211 SequenceI seq = seqs[i];
212 String pdbFile = pdb.getFile();
213 if (pdbFile == null || pdbFile.length() == 0)
215 pdbFile = pdb.getId();
217 if (!pdbsSeen.containsKey(pdbFile))
219 pdbsSeen.put(pdbFile, pdb);
220 pdbSeqs.put(pdb, new ArrayList<SequenceI>());
224 pdb = pdbsSeen.get(pdbFile);
226 List<SequenceI> seqsForPdb = pdbSeqs.get(pdb);
227 if (!seqsForPdb.contains(seq))
234 * convert to Map<PDBEntry, SequenceI[]>
236 Map<PDBEntry, SequenceI[]> result = new LinkedHashMap<>();
237 for (Entry<PDBEntry, List<SequenceI>> entry : pdbSeqs.entrySet())
239 List<SequenceI> theSeqs = entry.getValue();
240 result.put(entry.getKey(),
241 theSeqs.toArray(new SequenceI[theSeqs.size()]));
248 * A strictly temporary method pending JAL-1761 refactoring. Determines if all
249 * the passed PDB entries are the same (this is the case if selected sequences
250 * to view structure for are chains of the same structure). If so, calls the
251 * single-pdb version of viewStructures and returns the viewer, else returns
259 private JalviewStructureDisplayI onlyOnePdb(PDBEntry[] pdbs,
260 SequenceI[] seqsForPdbs, AlignmentPanel ap)
262 List<SequenceI> seqs = new ArrayList<>();
263 if (pdbs == null || pdbs.length == 0)
268 String firstFile = pdbs[0].getFile();
269 for (PDBEntry pdb : pdbs)
271 String pdbFile = pdb.getFile();
272 if (pdbFile == null || !pdbFile.equals(firstFile))
276 SequenceI pdbseq = seqsForPdbs[i++];
282 return viewStructures(pdbs[0], seqs.toArray(new SequenceI[seqs.size()]),
286 JalviewStructureDisplayI sview = null;
288 public JalviewStructureDisplayI viewStructures(PDBEntry pdb,
289 SequenceI[] seqsForPdb, AlignmentPanel ap)
293 sview.setAlignAddedStructures(superposeAdded);
294 String pdbId = pdb.getId();
295 if (!sview.addAlreadyLoadedFile(seqsForPdb, null, ap, pdbId))
297 sview.addToExistingViewer(pdb, seqsForPdb, null, ap, pdbId);
299 sview.updateTitleAndMenus();
303 ViewerType viewerType = getViewerType();
304 if (viewerType.equals(ViewerType.JMOL))
306 sview = new AppJmol(pdb, seqsForPdb, null, ap);
308 else if (viewerType.equals(ViewerType.CHIMERA))
310 sview = new ChimeraViewFrame(pdb, seqsForPdb, null, ap);
314 Cache.log.error(UNKNOWN_VIEWER_TYPE + getViewerType().toString());
320 * Create a new panel controlling a structure viewer.
333 public JalviewStructureDisplayI createView(ViewerType type, String[] pdbf,
334 String[] id, SequenceI[][] sq, AlignmentPanel alignPanel,
335 StructureViewerModel viewerData, String fileloc, Rectangle rect,
338 final boolean useinViewerSuperpos = viewerData.isAlignWithPanel();
339 final boolean usetoColourbyseq = viewerData.isColourWithAlignPanel();
340 final boolean viewerColouring = viewerData.isColourByViewer();
345 sview = new AppJmol(pdbf, id, sq, alignPanel, usetoColourbyseq,
346 useinViewerSuperpos, viewerColouring, fileloc, rect, vid);
350 "Unsupported structure viewer type " + type.toString());
353 Cache.log.error(UNKNOWN_VIEWER_TYPE + type.toString());
358 public boolean isBusy()
362 if (!sview.hasMapping())
373 * @return true if view is already showing PDBid
375 public boolean hasPdbId(String pDBid)
382 return sview.getBinding().hasPdbId(pDBid);
385 public boolean isVisible()
387 return sview != null && sview.isVisible();
390 public void setSuperpose(boolean alignAddedStructures)
392 superposeAdded = alignAddedStructures;
396 * Launch a minimal implementation of a StructureViewer.
403 public static StructureViewer launchStructureViewer(
404 AlignmentPanel alignPanel, PDBEntry pdb, SequenceI[] seqs)
406 return launchStructureViewer(alignPanel, new PDBEntry[] { pdb }, seqs,
411 * Launch a structure viewer with or without an open StructureChooser.
413 * Moved from StructureChooser to enable JalviewJS startup with structure
417 * @param pdbEntriesToView
424 protected static StructureViewer launchStructureViewer(
425 final AlignmentPanel ap,
426 final PDBEntry[] pdbEntriesToView, SequenceI[] sequences,
427 boolean superimpose, StructureViewer theViewer,
428 IProgressIndicator pb)
430 final StructureSelectionManager ssm = ap.getStructureSelectionManager();
431 long progressId = sequences.hashCode();
434 pb.setProgressBar(MessageManager
435 .getString("status.launching_3d_structure_viewer"), progressId);
437 if (theViewer == null)
439 theViewer = new StructureViewer(ssm);
441 theViewer.setSuperpose(superimpose);
445 pb.setProgressBar(null, progressId);
447 if (SiftsSettings.isMapWithSifts())
449 List<SequenceI> seqsWithoutSourceDBRef = new ArrayList<>();
451 // TODO: skip PDBEntry:Sequence pairs where PDBEntry doesn't look like a
452 // real PDB ID. For moment, we can also safely do this if there is already
453 // a known mapping between the PDBEntry and the sequence.
454 for (SequenceI seq : sequences)
456 PDBEntry pdbe = pdbEntriesToView[p++];
457 if (pdbe != null && pdbe.getFile() != null)
459 StructureMapping[] smm = ssm.getMapping(pdbe.getFile());
460 if (smm != null && smm.length > 0)
462 for (StructureMapping sm : smm)
464 if (sm.getSequence() == seq)
471 if (seq.getPrimaryDBRefs().isEmpty())
473 seqsWithoutSourceDBRef.add(seq);
477 if (!seqsWithoutSourceDBRef.isEmpty())
479 int y = seqsWithoutSourceDBRef.size();
482 pb.setProgressBar(MessageManager.formatMessage(
483 "status.fetching_dbrefs_for_sequences_without_valid_refs",
486 SequenceI[] seqWithoutSrcDBRef = seqsWithoutSourceDBRef
487 .toArray(new SequenceI[y]);
488 DBRefFetcher dbRefFetcher = new DBRefFetcher(seqWithoutSrcDBRef);
489 dbRefFetcher.fetchDBRefs(true);
493 pb.setProgressBar("Fetch complete.", progressId); // todo i18n
497 if (pdbEntriesToView.length > 1)
501 pb.setProgressBar(MessageManager.getString(
502 "status.fetching_3d_structures_for_selected_entries"),
505 theViewer.viewStructures(pdbEntriesToView, sequences, ap);
511 pb.setProgressBar(MessageManager.formatMessage(
512 "status.fetching_3d_structures_for",
513 pdbEntriesToView[0].getId()),progressId);
515 theViewer.viewStructures(pdbEntriesToView[0], sequences, ap);
519 pb.setProgressBar(null, progressId);
521 // remember the last viewer we used...
522 Desktop.getInstance().lastTargetedView = theViewer;