src/jalview/gui/PymolViewer.java

   1 package jalview.gui;
   2
   3 import java.awt.event.ActionEvent;
   4 import java.awt.event.ActionListener;
   5 import java.io.File;
   6 import java.util.ArrayList;
   7 import java.util.List;
   8 import java.util.Map;
   9
  10 import javax.swing.JInternalFrame;
  11 import javax.swing.JMenuItem;
  12 import javax.swing.event.InternalFrameAdapter;
  13 import javax.swing.event.InternalFrameEvent;
  14
  15 import jalview.api.AlignmentViewPanel;
  16 import jalview.api.FeatureRenderer;
  17 import jalview.bin.Console;
  18 import jalview.datamodel.PDBEntry;
  19 import jalview.datamodel.SequenceI;
  20 import jalview.datamodel.StructureViewerModel;
  21 import jalview.datamodel.StructureViewerModel.StructureData;
  22 import jalview.gui.StructureViewer.ViewerType;
  23 import jalview.io.DataSourceType;
  24 import jalview.io.StructureFile;
  25 import jalview.structures.models.AAStructureBindingModel;
  26 import jalview.util.MessageManager;
  27
  28 public class PymolViewer extends StructureViewerBase
  29 {
  30   private static final int myWidth = 500;
  31
  32   private static final int myHeight = 150;
  33
  34   private PymolBindingModel binding;
  35
  36   private String pymolSessionFile;
  37
  38   public PymolViewer()
  39   {
  40     super();
  41
  42     /*
  43      * closeViewer will decide whether or not to close this frame
  44      * depending on whether user chooses to Cancel or not
  45      */
  46     setDefaultCloseOperation(JInternalFrame.DO_NOTHING_ON_CLOSE);
  47   }
  48
  49   public PymolViewer(PDBEntry pdb, SequenceI[] seqs, Object object,
  50           AlignmentPanel ap)
  51   {
  52     this();
  53     openNewPymol(ap, new PDBEntry[] { pdb },
  54             new SequenceI[][]
  55             { seqs });
  56   }
  57
  58   public PymolViewer(PDBEntry[] pe, boolean alignAdded, SequenceI[][] seqs,
  59           AlignmentPanel ap)
  60   {
  61     this();
  62     setAlignAddedStructures(alignAdded);
  63     openNewPymol(ap, pe, seqs);
  64   }
  65
  66   /**
  67    * Constructor given a session file to be restored
  68    *
  69    * @param sessionFile
  70    * @param alignPanel
  71    * @param pdbArray
  72    * @param seqsArray
  73    * @param colourByPymol
  74    * @param colourBySequence
  75    * @param newViewId
  76    */
  77   public PymolViewer(StructureViewerModel viewerModel,
  78           AlignmentPanel alignPanel, String sessionFile, String vid)
  79   {
  80     // TODO convert to base/factory class method
  81     this();
  82     setViewId(vid);
  83     this.pymolSessionFile = sessionFile;
  84     Map<File, StructureData> pdbData = viewerModel.getFileData();
  85     PDBEntry[] pdbArray = new PDBEntry[pdbData.size()];
  86     SequenceI[][] seqsArray = new SequenceI[pdbData.size()][];
  87     int i = 0;
  88     for (StructureData data : pdbData.values())
  89     {
  90       PDBEntry pdbentry = new PDBEntry(data.getPdbId(), null,
  91               PDBEntry.Type.PDB, data.getFilePath());
  92       pdbArray[i] = pdbentry;
  93       List<SequenceI> sequencesForPdb = data.getSeqList();
  94       seqsArray[i] = sequencesForPdb
  95               .toArray(new SequenceI[sequencesForPdb.size()]);
  96       i++;
  97     }
  98
  99     openNewPymol(alignPanel, pdbArray, seqsArray);
 100     if (viewerModel.isColourByViewer())
 101     {
 102       binding.setColourBySequence(false);
 103       seqColour.setSelected(false);
 104       viewerColour.setSelected(true);
 105     }
 106     else if (viewerModel.isColourWithAlignPanel())
 107     {
 108       binding.setColourBySequence(true);
 109       seqColour.setSelected(true);
 110       viewerColour.setSelected(false);
 111     }
 112   }
 113
 114   private void openNewPymol(AlignmentPanel ap, PDBEntry[] pe,
 115           SequenceI[][] seqs)
 116   {
 117     createProgressBar();
 118     binding = new PymolBindingModel(this, ap.getStructureSelectionManager(),
 119             pe, seqs);
 120     addAlignmentPanel(ap);
 121     useAlignmentPanelForColourbyseq(ap);
 122
 123     if (pe.length > 1)
 124     {
 125       useAlignmentPanelForSuperposition(ap);
 126     }
 127     binding.setColourBySequence(true);
 128     setSize(myWidth, myHeight);
 129     initMenus();
 130     viewerActionMenu.setText("PyMOL");
 131     updateTitleAndMenus();
 132
 133     addingStructures = false;
 134     worker = new Thread(this);
 135     worker.start();
 136
 137     this.addInternalFrameListener(new InternalFrameAdapter()
 138     {
 139       @Override
 140       public void internalFrameClosing(
 141               InternalFrameEvent internalFrameEvent)
 142       {
 143         closeViewer(false);
 144       }
 145     });
 146
 147   }
 148
 149   /**
 150    * Create a helper to manage progress bar display
 151    */
 152   protected void createProgressBar()
 153   {
 154     if (getProgressIndicator() == null)
 155     {
 156       setProgressIndicator(new ProgressBar(statusPanel, statusBar));
 157     }
 158   }
 159
 160   @Override
 161   public void run()
 162   {
 163     // todo pull up much of this
 164
 165     StringBuilder errormsgs = new StringBuilder(128);
 166     List<PDBEntry> filePDB = new ArrayList<>();
 167     List<Integer> filePDBpos = new ArrayList<>();
 168     String[] curfiles = binding.getStructureFiles(); // files currently in viewer
 169     for (int pi = 0; pi < binding.getPdbCount(); pi++)
 170     {
 171       String file = null;
 172       PDBEntry thePdbEntry = binding.getPdbEntry(pi);
 173       if (thePdbEntry.getFile() == null)
 174       {
 175         /*
 176          * Retrieve PDB data, save to file, attach to PDBEntry
 177          */
 178         file = fetchPdbFile(thePdbEntry);
 179         if (file == null)
 180         {
 181           errormsgs.append("'" + thePdbEntry.getId() + "' ");
 182         }
 183       }
 184       else
 185       {
 186         /*
 187          * got file already
 188          */
 189         file = new File(thePdbEntry.getFile()).getAbsoluteFile()
 190                 .getPath();
 191         // todo - skip if already loaded in PyMOL
 192       }
 193       if (file != null)
 194       {
 195         filePDB.add(thePdbEntry);
 196         filePDBpos.add(Integer.valueOf(pi));
 197       }
 198     }
 199
 200     if (!filePDB.isEmpty())
 201     {
 202       /*
 203        * at least one structure to add to viewer
 204        */
 205       binding.setFinishedInit(false);
 206       if (!addingStructures)
 207       {
 208         try
 209         {
 210           initPymol();
 211         } catch (Exception ex)
 212         {
 213           Console.error("Couldn't open PyMOL viewer!", ex);
 214           // if we couldn't open Pymol, no point continuing
 215           return;
 216         }
 217       }
 218       int num = -1;
 219       for (PDBEntry pe : filePDB)
 220       {
 221         num++;
 222         if (pe.getFile() != null)
 223         {
 224           try
 225           {
 226             int pos = filePDBpos.get(num).intValue();
 227             long startTime = startProgressBar(getViewerName() + " "
 228                     + MessageManager.getString("status.opening_file_for")
 229                     + " " + pe.getId());
 230             binding.openFile(pe);
 231             binding.addSequence(pos, binding.getSequence()[pos]);
 232             File fl = new File(pe.getFile());
 233             DataSourceType protocol = DataSourceType.URL;
 234             try
 235             {
 236               if (fl.exists())
 237               {
 238                 protocol = DataSourceType.FILE;
 239               }
 240             } catch (Throwable e)
 241             {
 242             } finally
 243             {
 244               stopProgressBar("", startTime);
 245             }
 246
 247             StructureFile pdb = binding.getSsm().setMapping(
 248                     binding.getSequence()[pos], binding.getChains()[pos],
 249                     pe.getFile(), protocol,
 250                     getProgressIndicator());
 251             binding.stashFoundChains(pdb, pe.getFile());
 252           } catch (Exception ex)
 253           {
 254             Console.error(
 255                     "Couldn't open " + pe.getFile() + " in Chimera viewer!",
 256                     ex);
 257           } finally
 258           {
 259             // Cache.debug("File locations are " + files);
 260           }
 261         }
 262       }
 263
 264       binding.refreshGUI();
 265       binding.setFinishedInit(true);
 266       binding.setLoadingFromArchive(false);
 267
 268       /*
 269        * ensure that any newly discovered features (e.g. RESNUM)
 270        * are added to any open feature settings dialog
 271        */
 272       FeatureRenderer fr = getBinding().getFeatureRenderer(null);
 273       if (fr != null)
 274       {
 275         fr.featuresAdded();
 276       }
 277
 278       // refresh the sequence colours for the new structure(s)
 279       for (AlignmentViewPanel ap : _colourwith)
 280       {
 281         binding.updateColours(ap);
 282       }
 283       // do superposition if asked to
 284       if (alignAddedStructures)
 285       {
 286         new Thread(new Runnable()
 287         {
 288           @Override
 289           public void run()
 290           {
 291             alignStructsWithAllAlignPanels();
 292           }
 293         }).start();
 294       }
 295       addingStructures = false;
 296     }
 297     _started = false;
 298     worker = null;
 299
 300   }
 301
 302   /**
 303    * Launch PyMOL. If we have a session file name, send PyMOL the command to
 304    * open its saved session file.
 305    */
 306   void initPymol()
 307   {
 308     Desktop.addInternalFrame(this,
 309             binding.getViewerTitle(getViewerName(), true),
 310             getBounds().width, getBounds().height);
 311
 312     if (!binding.launchPymol())
 313     {
 314       JvOptionPane.showMessageDialog(Desktop.desktop,
 315               MessageManager.formatMessage("label.open_viewer_failed",
 316                       getViewerName()),
 317               MessageManager.getString("label.error_loading_file"),
 318               JvOptionPane.ERROR_MESSAGE);
 319       binding.closeViewer(true);
 320       this.dispose();
 321       return;
 322     }
 323
 324     if (this.pymolSessionFile != null)
 325     {
 326       boolean opened = binding.openSession(pymolSessionFile);
 327       if (!opened)
 328       {
 329         Console.error(
 330                 "An error occurred opening PyMOL session file "
 331                 + pymolSessionFile);
 332       }
 333     }
 334     // binding.startPymolListener();
 335   }
 336
 337   @Override
 338   public AAStructureBindingModel getBinding()
 339   {
 340     return binding;
 341   }
 342
 343   @Override
 344   public ViewerType getViewerType()
 345   {
 346     return ViewerType.PYMOL;
 347   }
 348
 349   @Override
 350   protected String getViewerName()
 351   {
 352     return "PyMOL";
 353   }
 354   JMenuItem writeFeatures = null;
 355   @Override
 356   protected void initMenus()
 357   {
 358     super.initMenus();
 359
 360     savemenu.setVisible(false); // not yet implemented
 361     viewMenu.add(fitToWindow);
 362
 363     writeFeatures = new JMenuItem(
 364             MessageManager.getString("label.create_viewer_attributes"));
 365     writeFeatures.setToolTipText(MessageManager
 366             .getString("label.create_viewer_attributes_tip"));
 367     writeFeatures.addActionListener(new ActionListener()
 368     {
 369       @Override
 370       public void actionPerformed(ActionEvent e)
 371       {
 372         sendFeaturesToPymol();
 373       }
 374     });
 375     viewerActionMenu.add(writeFeatures);
 376   }
 377
 378   @Override
 379   protected void buildActionMenu()
 380   {
 381     super.buildActionMenu();
 382     viewerActionMenu.add(writeFeatures);
 383   }
 384
 385   protected void sendFeaturesToPymol()
 386   {
 387     int count = binding.sendFeaturesToViewer(getAlignmentPanel());
 388     statusBar.setText(
 389             MessageManager.formatMessage("label.attributes_set", count, getViewerName()));
 390   }
 391
 392 }