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.bin.Cache;
24 import jalview.datamodel.AlignmentI;
25 import jalview.datamodel.PDBEntry;
26 import jalview.datamodel.SequenceI;
27 import jalview.gui.StructureViewer.ViewerType;
28 import jalview.structures.models.AAStructureBindingModel;
29 import jalview.util.BrowserLauncher;
30 import jalview.util.MessageManager;
31 import jalview.util.Platform;
32 import jalview.ws.dbsources.Pdb;
34 import java.awt.BorderLayout;
35 import java.awt.Color;
36 import java.awt.Dimension;
38 import java.awt.Graphics;
39 import java.awt.Rectangle;
40 import java.awt.event.ActionEvent;
42 import java.util.ArrayList;
43 import java.util.List;
44 import java.util.Vector;
46 import javax.swing.JCheckBoxMenuItem;
47 import javax.swing.JInternalFrame;
48 import javax.swing.JPanel;
49 import javax.swing.JSplitPane;
50 import javax.swing.SwingUtilities;
51 import javax.swing.event.InternalFrameAdapter;
52 import javax.swing.event.InternalFrameEvent;
54 public class AppJmol extends StructureViewerBase
56 // ms to wait for Jmol to load files
57 private static final int JMOL_LOAD_TIMEOUT = 20000;
59 private static final String SPACE = " ";
61 private static final String BACKSLASH = "\"";
69 RenderPanel renderPanel;
78 * - add the alignment panel to the list used for colouring these
81 * - add the alignment panel to the list used for aligning these
83 * @param leaveColouringToJmol
84 * - do not update the colours from any other source. Jmol is
90 public AppJmol(String[] files, String[] ids, SequenceI[][] seqs,
91 AlignmentPanel ap, boolean usetoColour, boolean useToAlign,
92 boolean leaveColouringToJmol, String loadStatus, Rectangle bounds,
95 PDBEntry[] pdbentrys = new PDBEntry[files.length];
96 for (int i = 0; i < pdbentrys.length; i++)
98 // PDBEntry pdbentry = new PDBEntry(files[i], ids[i]);
99 PDBEntry pdbentry = new PDBEntry(ids[i], null, PDBEntry.Type.PDB,
101 pdbentrys[i] = pdbentry;
103 // / TODO: check if protocol is needed to be set, and if chains are
105 jmb = new AppJmolBinding(this, ap.getStructureSelectionManager(),
106 pdbentrys, seqs, null);
108 jmb.setLoadingFromArchive(true);
109 addAlignmentPanel(ap);
112 useAlignmentPanelForSuperposition(ap);
115 if (leaveColouringToJmol || !usetoColour)
117 jmb.setColourBySequence(false);
118 seqColour.setSelected(false);
119 viewerColour.setSelected(true);
121 else if (usetoColour)
123 useAlignmentPanelForColourbyseq(ap);
124 jmb.setColourBySequence(true);
125 seqColour.setSelected(true);
126 viewerColour.setSelected(false);
128 this.setBounds(bounds);
130 // jalview.gui.Desktop.addInternalFrame(this, "Loading File",
131 // bounds.width,bounds.height);
133 this.addInternalFrameListener(new InternalFrameAdapter()
136 public void internalFrameClosing(
137 InternalFrameEvent internalFrameEvent)
142 initJmol(loadStatus); // pdbentry, seq, JBPCHECK!
146 protected void initMenus()
150 viewerActionMenu.setText(MessageManager.getString("label.jmol"));
153 .setText(MessageManager.getString("label.colour_with_jmol"));
154 viewerColour.setToolTipText(MessageManager
155 .getString("label.let_jmol_manage_structure_colours"));
158 IProgressIndicator progressBar = null;
161 protected IProgressIndicator getIProgressIndicator()
166 * add a single PDB structure to a new or existing Jmol view
173 public AppJmol(PDBEntry pdbentry, SequenceI[] seq, String[] chains,
174 final AlignmentPanel ap)
176 progressBar = ap.alignFrame;
177 String pdbId = pdbentry.getId();
180 * If the PDB file is already loaded, the user may just choose to add to an
181 * existing viewer (or cancel)
183 if (addAlreadyLoadedFile(seq, chains, ap, pdbId))
189 * Check if there are other Jmol views involving this alignment and prompt
190 * user about adding this molecule to one of them
192 if (addToExistingViewer(pdbentry, seq, chains, ap, pdbId))
198 * If the options above are declined or do not apply, open a new viewer
200 openNewJmol(ap, new PDBEntry[] { pdbentry }, new SequenceI[][] { seq });
203 private void openNewJmol(AlignmentPanel ap, PDBEntry[] pdbentrys,
206 progressBar = ap.alignFrame;
207 jmb = new AppJmolBinding(this, ap.getStructureSelectionManager(),
208 pdbentrys, seqs, null);
209 addAlignmentPanel(ap);
210 useAlignmentPanelForColourbyseq(ap);
212 if (pdbentrys.length > 1)
214 alignAddedStructures = true;
215 useAlignmentPanelForSuperposition(ap);
217 jmb.setColourBySequence(true);
218 setSize(400, 400); // probably should be a configurable/dynamic default here
220 addingStructures = false;
221 worker = new Thread(this);
224 this.addInternalFrameListener(new InternalFrameAdapter()
227 public void internalFrameClosing(
228 InternalFrameEvent internalFrameEvent)
237 * create a new Jmol containing several structures superimposed using the
244 public AppJmol(AlignmentPanel ap, PDBEntry[] pe, SequenceI[][] seqs)
246 openNewJmol(ap, pe, seqs);
250 void initJmol(String command)
252 jmb.setFinishedInit(false);
253 renderPanel = new RenderPanel();
254 // TODO: consider waiting until the structure/view is fully loaded before
256 this.getContentPane().add(renderPanel, java.awt.BorderLayout.CENTER);
257 jalview.gui.Desktop.addInternalFrame(this, jmb.getViewerTitle(),
258 getBounds().width, getBounds().height);
259 if (scriptWindow == null)
261 BorderLayout bl = new BorderLayout();
264 scriptWindow = new JPanel(bl);
265 scriptWindow.setVisible(false);
268 jmb.allocateViewer(renderPanel, true, "", null, null, "", scriptWindow,
270 // jmb.newJmolPopup("Jmol");
275 jmb.evalStateCommand(command);
276 jmb.evalStateCommand("set hoverDelay=0.1");
277 jmb.setFinishedInit(true);
280 boolean allChainsSelected = false;
283 void showSelectedChains()
285 Vector<String> toshow = new Vector<>();
286 for (int i = 0; i < chainMenu.getItemCount(); i++)
288 if (chainMenu.getItem(i) instanceof JCheckBoxMenuItem)
290 JCheckBoxMenuItem item = (JCheckBoxMenuItem) chainMenu.getItem(i);
291 if (item.isSelected())
293 toshow.addElement(item.getText());
297 jmb.centerViewer(toshow);
301 public void closeViewer(boolean closeExternalViewer)
303 // Jmol does not use an external viewer
308 setAlignmentPanel(null);
312 // TODO: check for memory leaks where instance isn't finalised because jmb
313 // holds a reference to the window
323 List<String> files = fetchPdbFiles();
324 if (files.size() > 0)
326 showFilesInViewer(files);
336 * Either adds the given files to a structure viewer or opens a new viewer to
340 * list of absolute paths to structure files
342 void showFilesInViewer(List<String> files)
344 long lastnotify = jmb.getLoadNotifiesHandled();
345 StringBuilder fileList = new StringBuilder();
346 for (String s : files)
348 fileList.append(SPACE).append(BACKSLASH)
349 .append(Platform.escapeString(s)).append(BACKSLASH);
351 String filesString = fileList.toString();
353 if (!addingStructures)
357 initJmol("load FILES " + filesString);
358 } catch (OutOfMemoryError oomerror)
360 new OOMWarning("When trying to open the Jmol viewer!", oomerror);
361 Cache.log.debug("File locations are " + filesString);
362 } catch (Exception ex)
364 Cache.log.error("Couldn't open Jmol viewer!", ex);
369 StringBuilder cmd = new StringBuilder();
370 cmd.append("loadingJalviewdata=true\nload APPEND ");
371 cmd.append(filesString);
372 cmd.append("\nloadingJalviewdata=null");
373 final String command = cmd.toString();
374 lastnotify = jmb.getLoadNotifiesHandled();
378 jmb.evalStateCommand(command);
379 } catch (OutOfMemoryError oomerror)
381 new OOMWarning("When trying to add structures to the Jmol viewer!",
383 Cache.log.debug("File locations are " + filesString);
384 } catch (Exception ex)
386 Cache.log.error("Couldn't add files to Jmol viewer!", ex);
390 // need to wait around until script has finished
391 int waitMax = JMOL_LOAD_TIMEOUT;
394 while (addingStructures ? lastnotify >= jmb.getLoadNotifiesHandled()
395 : !(jmb.isFinishedInit() && jmb.getStructureFiles() != null
396 && jmb.getStructureFiles().length == files.size()))
400 Cache.log.debug("Waiting around for jmb notify.");
401 Thread.sleep(waitFor);
402 waitTotal += waitFor;
403 } catch (Exception e)
406 if (waitTotal > waitMax)
408 System.err.println("Timed out waiting for Jmol to load files after "
410 // System.err.println("finished: " + jmb.isFinishedInit()
411 // + "; loaded: " + Arrays.toString(jmb.getPdbFile())
412 // + "; files: " + files.toString());
413 jmb.getStructureFiles();
418 // refresh the sequence colours for the new structure(s)
419 for (AlignmentPanel ap : _colourwith)
421 jmb.updateColours(ap);
423 // do superposition if asked to
424 if (Cache.getDefault("AUTOSUPERIMPOSE", true) && alignAddedStructures)
426 alignAddedStructures();
428 addingStructures = false;
432 * Queues a thread to align structures with Jalview alignments
434 void alignAddedStructures()
436 javax.swing.SwingUtilities.invokeLater(new Runnable()
441 if (jmb.viewer.isScriptExecuting())
443 SwingUtilities.invokeLater(this);
447 } catch (InterruptedException q)
454 alignStructs_withAllAlignPanels();
458 alignAddedStructures = false;
462 * Retrieves and saves as file any modelled PDB entries for which we do not
463 * already have a file saved. Returns a list of absolute paths to structure
464 * files which were either retrieved, or already stored but not modelled in
465 * the structure viewer (i.e. files to add to the viewer display).
469 List<String> fetchPdbFiles()
471 // todo - record which pdbids were successfully imported.
472 StringBuilder errormsgs = new StringBuilder();
474 List<String> files = new ArrayList<>();
478 String[] filesInViewer = jmb.getStructureFiles();
479 // TODO: replace with reference fetching/transfer code (validate PDBentry
481 Pdb pdbclient = new Pdb();
482 for (int pi = 0; pi < jmb.getPdbCount(); pi++)
484 String file = jmb.getPdbEntry(pi).getFile();
487 // retrieve the pdb and store it locally
488 AlignmentI pdbseq = null;
489 pdbid = jmb.getPdbEntry(pi).getId();
490 long hdl = pdbid.hashCode() - System.currentTimeMillis();
491 if (progressBar != null)
493 progressBar.setProgressBar(MessageManager
494 .formatMessage("status.fetching_pdb", new String[]
499 pdbseq = pdbclient.getSequenceRecords(pdbid);
500 } catch (OutOfMemoryError oomerror)
502 new OOMWarning("Retrieving PDB id " + pdbid, oomerror);
503 } catch (Exception ex)
505 ex.printStackTrace();
506 errormsgs.append("'").append(pdbid).append("'");
509 if (progressBar != null)
511 progressBar.setProgressBar(
512 MessageManager.getString("label.state_completed"),
518 // just transfer the file name from the first sequence's first
520 file = new File(pdbseq.getSequenceAt(0).getAllPDBEntries()
521 .elementAt(0).getFile()).getAbsolutePath();
522 jmb.getPdbEntry(pi).setFile(file);
527 errormsgs.append("'").append(pdbid).append("' ");
532 if (filesInViewer != null && filesInViewer.length > 0)
534 addingStructures = true; // already files loaded.
535 for (int c = 0; c < filesInViewer.length; c++)
537 if (filesInViewer[c].equals(file))
550 } catch (OutOfMemoryError oomerror)
552 new OOMWarning("Retrieving PDB files: " + pdbid, oomerror);
553 } catch (Exception ex)
555 ex.printStackTrace();
556 errormsgs.append("When retrieving pdbfiles : current was: '")
557 .append(pdbid).append("'");
559 if (errormsgs.length() > 0)
561 JvOptionPane.showInternalMessageDialog(Desktop.desktop,
562 MessageManager.formatMessage(
563 "label.pdb_entries_couldnt_be_retrieved", new String[]
564 { errormsgs.toString() }),
565 MessageManager.getString("label.couldnt_load_file"),
566 JvOptionPane.ERROR_MESSAGE);
572 public void eps_actionPerformed(ActionEvent e)
574 makePDBImage(jalview.util.ImageMaker.TYPE.EPS);
578 public void png_actionPerformed(ActionEvent e)
580 makePDBImage(jalview.util.ImageMaker.TYPE.PNG);
583 void makePDBImage(jalview.util.ImageMaker.TYPE type)
585 int width = getWidth();
586 int height = getHeight();
588 jalview.util.ImageMaker im;
590 if (type == jalview.util.ImageMaker.TYPE.PNG)
592 im = new jalview.util.ImageMaker(this,
593 jalview.util.ImageMaker.TYPE.PNG, "Make PNG image from view",
594 width, height, null, null, null, 0, false);
596 else if (type == jalview.util.ImageMaker.TYPE.EPS)
598 im = new jalview.util.ImageMaker(this,
599 jalview.util.ImageMaker.TYPE.EPS, "Make EPS file from view",
600 width, height, null, this.getTitle(), null, 0, false);
605 im = new jalview.util.ImageMaker(this,
606 jalview.util.ImageMaker.TYPE.SVG, "Make SVG file from PCA",
607 width, height, null, this.getTitle(), null, 0, false);
610 if (im.getGraphics() != null)
612 jmb.viewer.renderScreenImage(im.getGraphics(), width, height);
618 public void showHelp_actionPerformed(ActionEvent actionEvent)
623 .openURL("http://jmol.sourceforge.net/docs/JmolUserGuide/");
624 } catch (Exception ex)
629 public void showConsole(boolean showConsole)
634 if (splitPane == null)
636 splitPane = new JSplitPane(JSplitPane.VERTICAL_SPLIT);
637 splitPane.setTopComponent(renderPanel);
638 splitPane.setBottomComponent(scriptWindow);
639 this.getContentPane().add(splitPane, BorderLayout.CENTER);
640 splitPane.setDividerLocation(getHeight() - 200);
641 scriptWindow.setVisible(true);
642 scriptWindow.validate();
643 splitPane.validate();
649 if (splitPane != null)
651 splitPane.setVisible(false);
656 this.getContentPane().add(renderPanel, BorderLayout.CENTER);
662 class RenderPanel extends JPanel
664 final Dimension currentSize = new Dimension();
667 public void paintComponent(Graphics g)
669 getSize(currentSize);
671 if (jmb != null && jmb.hasFileLoadingError())
673 g.setColor(Color.black);
674 g.fillRect(0, 0, currentSize.width, currentSize.height);
675 g.setColor(Color.white);
676 g.setFont(new Font("Verdana", Font.BOLD, 14));
677 g.drawString(MessageManager.getString("label.error_loading_file")
678 + "...", 20, currentSize.height / 2);
679 StringBuffer sb = new StringBuffer();
681 for (int e = 0; e < jmb.getPdbCount(); e++)
683 sb.append(jmb.getPdbEntry(e).getId());
684 if (e < jmb.getPdbCount() - 1)
689 if (e == jmb.getPdbCount() - 1 || sb.length() > 20)
692 g.drawString(sb.toString(), 20, currentSize.height / 2
693 - lines * g.getFontMetrics().getHeight());
697 else if (jmb == null || jmb.viewer == null || !jmb.isFinishedInit())
699 g.setColor(Color.black);
700 g.fillRect(0, 0, currentSize.width, currentSize.height);
701 g.setColor(Color.white);
702 g.setFont(new Font("Verdana", Font.BOLD, 14));
703 g.drawString(MessageManager.getString("label.retrieving_pdb_data"),
704 20, currentSize.height / 2);
708 jmb.viewer.renderScreenImage(g, currentSize.width,
715 public AAStructureBindingModel getBinding()
721 public String getStateInfo()
723 return jmb == null ? null : jmb.viewer.getStateInfo();
727 public ViewerType getViewerType()
729 return ViewerType.JMOL;
733 protected String getViewerName()