/*
* Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$)
* Copyright (C) $$Year-Rel$$ The Jalview Authors
*
* This file is part of Jalview.
*
* Jalview is free software: you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation, either version 3
* of the License, or (at your option) any later version.
*
* Jalview is distributed in the hope that it will be useful, but
* WITHOUT ANY WARRANTY; without even the implied warranty
* of MERCHANTABILITY or FITNESS FOR A PARTICULAR
* PURPOSE. See the GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with Jalview. If not, see .
* The Jalview Authors are detailed in the 'AUTHORS' file.
*/
package jalview.gui;
import java.awt.event.ActionEvent;
import java.awt.event.ActionListener;
import java.io.File;
import java.util.ArrayList;
import java.util.List;
import java.util.Map;
import javax.swing.JInternalFrame;
import javax.swing.JMenuItem;
import javax.swing.event.InternalFrameAdapter;
import javax.swing.event.InternalFrameEvent;
import jalview.api.AlignmentViewPanel;
import jalview.api.FeatureRenderer;
import jalview.bin.Console;
import jalview.datamodel.PDBEntry;
import jalview.datamodel.SequenceI;
import jalview.datamodel.StructureViewerModel;
import jalview.datamodel.StructureViewerModel.StructureData;
import jalview.gui.StructureViewer.ViewerType;
import jalview.io.DataSourceType;
import jalview.io.StructureFile;
import jalview.structures.models.AAStructureBindingModel;
import jalview.util.MessageManager;
public class PymolViewer extends StructureViewerBase
{
private static final int myWidth = 500;
private static final int myHeight = 150;
private PymolBindingModel binding;
private String pymolSessionFile;
public PymolViewer()
{
super();
/*
* closeViewer will decide whether or not to close this frame
* depending on whether user chooses to Cancel or not
*/
setDefaultCloseOperation(JInternalFrame.DO_NOTHING_ON_CLOSE);
}
public PymolViewer(PDBEntry pdb, SequenceI[] seqs, Object object,
AlignmentPanel ap)
{
this();
openNewPymol(ap, new PDBEntry[] { pdb }, new SequenceI[][] { seqs });
}
public PymolViewer(PDBEntry[] pe, boolean alignAdded, SequenceI[][] seqs,
AlignmentPanel ap)
{
this();
setAlignAddedStructures(alignAdded);
openNewPymol(ap, pe, seqs);
}
/**
* Constructor given a session file to be restored
*
* @param sessionFile
* @param alignPanel
* @param pdbArray
* @param seqsArray
* @param colourByPymol
* @param colourBySequence
* @param newViewId
*/
public PymolViewer(StructureViewerModel viewerModel,
AlignmentPanel alignPanel, String sessionFile, String vid)
{
// TODO convert to base/factory class method
this();
setViewId(vid);
this.pymolSessionFile = sessionFile;
Map pdbData = viewerModel.getFileData();
PDBEntry[] pdbArray = new PDBEntry[pdbData.size()];
SequenceI[][] seqsArray = new SequenceI[pdbData.size()][];
int i = 0;
for (StructureData data : pdbData.values())
{
PDBEntry pdbentry = new PDBEntry(data.getPdbId(), null,
PDBEntry.Type.PDB, data.getFilePath());
pdbArray[i] = pdbentry;
List sequencesForPdb = data.getSeqList();
seqsArray[i] = sequencesForPdb
.toArray(new SequenceI[sequencesForPdb.size()]);
i++;
}
openNewPymol(alignPanel, pdbArray, seqsArray);
if (viewerModel.isColourByViewer())
{
binding.setColourBySequence(false);
seqColour.setSelected(false);
viewerColour.setSelected(true);
}
else if (viewerModel.isColourWithAlignPanel())
{
binding.setColourBySequence(true);
seqColour.setSelected(true);
viewerColour.setSelected(false);
}
}
private void openNewPymol(AlignmentPanel ap, PDBEntry[] pe,
SequenceI[][] seqs)
{
createProgressBar();
binding = new PymolBindingModel(this, ap.getStructureSelectionManager(),
pe, seqs);
addAlignmentPanel(ap);
useAlignmentPanelForColourbyseq(ap);
if (pe.length > 1)
{
useAlignmentPanelForSuperposition(ap);
}
binding.setColourBySequence(true);
setSize(myWidth, myHeight);
initMenus();
viewerActionMenu.setText("PyMOL");
updateTitleAndMenus();
addingStructures = false;
worker = new Thread(this);
worker.start();
this.addInternalFrameListener(new InternalFrameAdapter()
{
@Override
public void internalFrameClosing(
InternalFrameEvent internalFrameEvent)
{
closeViewer(false);
}
});
}
/**
* Create a helper to manage progress bar display
*/
protected void createProgressBar()
{
if (getProgressIndicator() == null)
{
setProgressIndicator(new ProgressBar(statusPanel, statusBar));
}
}
@Override
public void run()
{
// todo pull up much of this
StringBuilder errormsgs = new StringBuilder(128);
List filePDB = new ArrayList<>();
List filePDBpos = new ArrayList<>();
String[] curfiles = binding.getStructureFiles(); // files currently in
// viewer
for (int pi = 0; pi < binding.getPdbCount(); pi++)
{
String file = null;
PDBEntry thePdbEntry = binding.getPdbEntry(pi);
if (thePdbEntry.getFile() == null)
{
/*
* Retrieve PDB data, save to file, attach to PDBEntry
*/
file = fetchPdbFile(thePdbEntry);
if (file == null)
{
errormsgs.append("'" + thePdbEntry.getId() + "' ");
}
}
else
{
/*
* got file already
*/
file = new File(thePdbEntry.getFile()).getAbsoluteFile().getPath();
// todo - skip if already loaded in PyMOL
}
if (file != null)
{
filePDB.add(thePdbEntry);
filePDBpos.add(Integer.valueOf(pi));
}
}
if (!filePDB.isEmpty())
{
/*
* at least one structure to add to viewer
*/
binding.setFinishedInit(false);
if (!addingStructures)
{
try
{
initPymol();
} catch (Exception ex)
{
Console.error("Couldn't open PyMOL viewer!", ex);
// if we couldn't open Pymol, no point continuing
return;
}
}
if (!binding.isViewerRunning())
{
// nothing to do
// TODO: ensure we tidy up JAL-3619
return;
}
int num = -1;
for (PDBEntry pe : filePDB)
{
num++;
if (pe.getFile() != null)
{
try
{
int pos = filePDBpos.get(num).intValue();
long startTime = startProgressBar(getViewerName() + " "
+ MessageManager.getString("status.opening_file_for")
+ " " + pe.getId());
binding.openFile(pe);
binding.addSequence(pos, binding.getSequence()[pos]);
File fl = new File(pe.getFile());
DataSourceType protocol = DataSourceType.URL;
try
{
if (fl.exists())
{
protocol = DataSourceType.FILE;
}
} catch (Throwable e)
{
} finally
{
stopProgressBar("", startTime);
}
StructureFile pdb = null;
if (pe.hasStructureFile())
{
pdb = pe.getStructureFile();
Console.debug("(Re)Using StructureFile " + pdb.getId());
}
else
{
pdb = binding.getSsm().setMapping(binding.getSequence()[pos],
binding.getChains()[pos], pe.getFile(), protocol,
getProgressIndicator());
}
binding.stashFoundChains(pdb, pe.getFile());
} catch (Exception ex)
{
Console.error("Couldn't open " + pe.getFile() + " in "
+ getViewerName() + "!", ex);
} finally
{
// Cache.debug("File locations are " + files);
}
}
}
binding.refreshGUI();
binding.setFinishedInit(true);
binding.setLoadingFromArchive(false);
/*
* ensure that any newly discovered features (e.g. RESNUM)
* are added to any open feature settings dialog
*/
FeatureRenderer fr = getBinding().getFeatureRenderer(null);
if (fr != null)
{
fr.featuresAdded();
}
// refresh the sequence colours for the new structure(s)
for (AlignmentViewPanel ap : _colourwith)
{
binding.updateColours(ap);
}
// do superposition if asked to
if (alignAddedStructures)
{
new Thread(new Runnable()
{
@Override
public void run()
{
alignStructsWithAllAlignPanels();
}
}).start();
}
addingStructures = false;
}
_started = false;
worker = null;
}
/**
* Launch PyMOL. If we have a session file name, send PyMOL the command to
* open its saved session file.
*/
void initPymol()
{
Desktop.addInternalFrame(this,
binding.getViewerTitle(getViewerName(), true),
getBounds().width, getBounds().height);
if (!binding.launchPymol())
{
JvOptionPane.showMessageDialog(Desktop.desktop,
MessageManager.formatMessage("label.open_viewer_failed",
getViewerName()),
MessageManager.getString("label.error_loading_file"),
JvOptionPane.ERROR_MESSAGE);
binding.closeViewer(true);
this.dispose();
return;
}
if (this.pymolSessionFile != null)
{
boolean opened = binding.openSession(pymolSessionFile);
if (!opened)
{
Console.error("An error occurred opening PyMOL session file "
+ pymolSessionFile);
}
}
// binding.startPymolListener();
}
@Override
public AAStructureBindingModel getBinding()
{
return binding;
}
@Override
public ViewerType getViewerType()
{
return ViewerType.PYMOL;
}
@Override
protected String getViewerName()
{
return "PyMOL";
}
JMenuItem writeFeatures = null;
@Override
protected void initMenus()
{
super.initMenus();
savemenu.setVisible(false); // not yet implemented
viewMenu.add(fitToWindow);
writeFeatures = new JMenuItem(
MessageManager.getString("label.create_viewer_attributes"));
writeFeatures.setToolTipText(
MessageManager.getString("label.create_viewer_attributes_tip"));
writeFeatures.addActionListener(new ActionListener()
{
@Override
public void actionPerformed(ActionEvent e)
{
sendFeaturesToPymol();
}
});
viewerActionMenu.add(writeFeatures);
}
@Override
protected void buildActionMenu()
{
super.buildActionMenu();
viewerActionMenu.add(writeFeatures);
}
protected void sendFeaturesToPymol()
{
int count = binding.sendFeaturesToViewer(getAlignmentPanel());
statusBar.setText(MessageManager.formatMessage("label.attributes_set",
count, getViewerName()));
}
}