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 java.util.ArrayList;
24 import java.util.HashMap;
25 import java.util.LinkedHashMap;
26 import java.util.List;
28 import java.util.Map.Entry;
30 import jalview.api.structures.JalviewStructureDisplayI;
31 import jalview.bin.Cache;
32 import jalview.bin.Console;
33 import jalview.datamodel.PDBEntry;
34 import jalview.datamodel.SequenceI;
35 import jalview.datamodel.StructureViewerModel;
36 import jalview.structure.StructureSelectionManager;
39 * A proxy for handling structure viewers, that orchestrates adding selected
40 * structures, associated with sequences in Jalview, to an existing viewer, or
41 * opening a new one. Currently supports either Jmol or Chimera as the structure
46 public class StructureViewer
48 private static final String UNKNOWN_VIEWER_TYPE = "Unknown structure viewer type ";
50 StructureSelectionManager ssm;
53 * decide if new structures are aligned to existing ones
55 private boolean superposeAdded = true;
57 public enum ViewerType
59 JMOL, CHIMERA, CHIMERAX, PYMOL
65 * @param structureSelectionManager
67 public StructureViewer(
68 StructureSelectionManager structureSelectionManager)
70 ssm = structureSelectionManager;
74 * Factory to create a proxy for modifying existing structure viewer
77 public static StructureViewer reconfigure(
78 JalviewStructureDisplayI display)
80 StructureViewer sv = new StructureViewer(display.getBinding().getSsm());
86 public String toString()
90 return sview.toString();
97 * @return ViewerType for currently configured structure viewer
99 public static ViewerType getViewerType()
101 String viewType = Cache.getDefault(Preferences.STRUCTURE_DISPLAY,
102 ViewerType.JMOL.name());
103 return ViewerType.valueOf(viewType);
106 public void setViewerType(ViewerType type)
108 Cache.setProperty(Preferences.STRUCTURE_DISPLAY, type.name());
112 * View multiple PDB entries, each with associated sequences
119 public JalviewStructureDisplayI viewStructures(PDBEntry[] pdbs,
120 SequenceI[] seqs, AlignmentPanel ap)
122 return viewStructures(pdbs, seqs, ap, null);
125 public JalviewStructureDisplayI viewStructures(PDBEntry[] pdbs,
126 SequenceI[] seqs, AlignmentPanel ap, ViewerType viewerType)
128 JalviewStructureDisplayI viewer = onlyOnePdb(pdbs, seqs, ap);
132 * user added structure to an existing viewer - all done
137 if (viewerType == null)
138 viewerType = getViewerType();
140 Map<PDBEntry, SequenceI[]> seqsForPdbs = getSequencesForPdbs(pdbs,
142 PDBEntry[] pdbsForFile = seqsForPdbs.keySet()
143 .toArray(new PDBEntry[seqsForPdbs.size()]);
144 SequenceI[][] theSeqs = seqsForPdbs.values()
145 .toArray(new SequenceI[seqsForPdbs.size()][]);
148 sview.setAlignAddedStructures(superposeAdded);
149 new Thread(new Runnable()
155 for (int pdbep = 0; pdbep < pdbsForFile.length; pdbep++)
157 PDBEntry pdb = pdbsForFile[pdbep];
158 if (!sview.addAlreadyLoadedFile(theSeqs[pdbep], null, ap,
161 sview.addToExistingViewer(pdb, theSeqs[pdbep], null, ap,
166 sview.updateTitleAndMenus();
172 if (viewerType.equals(ViewerType.JMOL))
174 sview = new AppJmol(ap, superposeAdded, pdbsForFile, theSeqs);
176 else if (viewerType.equals(ViewerType.CHIMERA))
178 sview = new ChimeraViewFrame(pdbsForFile, superposeAdded, theSeqs,
181 else if (viewerType.equals(ViewerType.CHIMERAX))
183 sview = new ChimeraXViewFrame(pdbsForFile, superposeAdded, theSeqs,
186 else if (viewerType.equals(ViewerType.PYMOL))
188 sview = new PymolViewer(pdbsForFile, superposeAdded, theSeqs, ap);
192 Console.error(UNKNOWN_VIEWER_TYPE + getViewerType().toString());
198 * Converts the list of selected PDB entries (possibly including duplicates
199 * for multiple chains), and corresponding sequences, into a map of sequences
200 * for each distinct PDB file. Returns null if either argument is null, or
201 * their lengths do not match.
207 Map<PDBEntry, SequenceI[]> getSequencesForPdbs(PDBEntry[] pdbs,
210 if (pdbs == null || seqs == null || pdbs.length != seqs.length)
216 * we want only one 'representative' PDBEntry per distinct file name
217 * (there may be entries for distinct chains)
219 Map<String, PDBEntry> pdbsSeen = new HashMap<>();
222 * LinkedHashMap preserves order of PDB entries (significant if they
223 * will get superimposed to the first structure)
225 Map<PDBEntry, List<SequenceI>> pdbSeqs = new LinkedHashMap<>();
226 for (int i = 0; i < pdbs.length; i++)
228 PDBEntry pdb = pdbs[i];
229 SequenceI seq = seqs[i];
230 String pdbFile = pdb.getFile();
231 if (pdbFile == null || pdbFile.length() == 0)
233 pdbFile = pdb.getId();
235 if (!pdbsSeen.containsKey(pdbFile))
237 pdbsSeen.put(pdbFile, pdb);
238 pdbSeqs.put(pdb, new ArrayList<SequenceI>());
242 pdb = pdbsSeen.get(pdbFile);
244 List<SequenceI> seqsForPdb = pdbSeqs.get(pdb);
245 if (!seqsForPdb.contains(seq))
252 * convert to Map<PDBEntry, SequenceI[]>
254 Map<PDBEntry, SequenceI[]> result = new LinkedHashMap<>();
255 for (Entry<PDBEntry, List<SequenceI>> entry : pdbSeqs.entrySet())
257 List<SequenceI> theSeqs = entry.getValue();
258 result.put(entry.getKey(),
259 theSeqs.toArray(new SequenceI[theSeqs.size()]));
266 * A strictly temporary method pending JAL-1761 refactoring. Determines if all
267 * the passed PDB entries are the same (this is the case if selected sequences
268 * to view structure for are chains of the same structure). If so, calls the
269 * single-pdb version of viewStructures and returns the viewer, else returns
277 private JalviewStructureDisplayI onlyOnePdb(PDBEntry[] pdbs,
278 SequenceI[] seqsForPdbs, AlignmentPanel ap)
280 List<SequenceI> seqs = new ArrayList<>();
281 if (pdbs == null || pdbs.length == 0)
286 String firstFile = pdbs[0].getFile();
287 for (PDBEntry pdb : pdbs)
289 String pdbFile = pdb.getFile();
290 if (pdbFile == null || !pdbFile.equals(firstFile))
294 SequenceI pdbseq = seqsForPdbs[i++];
300 return viewStructures(pdbs[0], seqs.toArray(new SequenceI[seqs.size()]),
304 JalviewStructureDisplayI sview = null;
306 public JalviewStructureDisplayI viewStructures(PDBEntry pdb,
307 SequenceI[] seqsForPdb, AlignmentPanel ap)
309 return viewStructures(pdb, seqsForPdb, ap, null);
312 public JalviewStructureDisplayI viewStructures(PDBEntry pdb,
313 SequenceI[] seqsForPdb, AlignmentPanel ap, ViewerType viewerType)
317 sview.setAlignAddedStructures(superposeAdded);
318 String pdbId = pdb.getId();
319 if (!sview.addAlreadyLoadedFile(seqsForPdb, null, ap, pdbId))
321 sview.addToExistingViewer(pdb, seqsForPdb, null, ap, pdbId);
323 sview.updateTitleAndMenus();
327 if (viewerType == null)
328 viewerType = getViewerType();
329 if (viewerType.equals(ViewerType.JMOL))
331 sview = new AppJmol(pdb, seqsForPdb, null, ap);
333 else if (viewerType.equals(ViewerType.CHIMERA))
335 sview = new ChimeraViewFrame(pdb, seqsForPdb, null, ap);
337 else if (viewerType.equals(ViewerType.CHIMERAX))
339 sview = new ChimeraXViewFrame(pdb, seqsForPdb, null, ap);
341 else if (viewerType.equals(ViewerType.PYMOL))
343 sview = new PymolViewer(pdb, seqsForPdb, null, ap);
347 Console.error(UNKNOWN_VIEWER_TYPE + getViewerType().toString());
353 * Creates a new panel controlling a structure viewer
362 public static JalviewStructureDisplayI createView(ViewerType type,
363 AlignmentPanel alignPanel, StructureViewerModel viewerData,
364 String sessionFile, String vid)
366 JalviewStructureDisplayI viewer = null;
370 viewer = new AppJmol(viewerData, alignPanel, sessionFile, vid);
371 // todo or construct and then openSession(sessionFile)?
374 viewer = new ChimeraViewFrame(viewerData, alignPanel, sessionFile,
378 viewer = new ChimeraXViewFrame(viewerData, alignPanel, sessionFile,
382 viewer = new PymolViewer(viewerData, alignPanel, sessionFile, vid);
385 Console.error(UNKNOWN_VIEWER_TYPE + type.toString());
390 public boolean isBusy()
394 if (!sview.hasMapping())
405 * @return true if view is already showing PDBid
407 public boolean hasPdbId(String pDBid)
414 return sview.getBinding().hasPdbId(pDBid);
417 public boolean isVisible()
419 return sview != null && sview.isVisible();
422 public void setSuperpose(boolean alignAddedStructures)
424 superposeAdded = alignAddedStructures;