/*
* 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.BorderLayout;
import java.awt.Color;
import java.awt.Dimension;
import java.awt.Font;
import java.awt.Graphics;
import java.io.File;
import java.util.ArrayList;
import java.util.List;
import java.util.Map;
import javax.swing.JPanel;
import javax.swing.JSplitPane;
import javax.swing.SwingUtilities;
import javax.swing.event.InternalFrameAdapter;
import javax.swing.event.InternalFrameEvent;
import jalview.api.AlignmentViewPanel;
import jalview.bin.Cache;
import jalview.datamodel.AlignmentI;
import jalview.datamodel.PDBEntry;
import jalview.datamodel.SequenceI;
import jalview.datamodel.StructureViewerModel;
import jalview.datamodel.StructureViewerModel.StructureData;
import jalview.gui.ImageExporter.ImageWriterI;
import jalview.gui.StructureViewer.ViewerType;
import jalview.structure.StructureCommand;
import jalview.structures.models.AAStructureBindingModel;
import jalview.util.BrowserLauncher;
import jalview.util.ImageMaker;
import jalview.util.MessageManager;
import jalview.util.Platform;
import jalview.ws.dbsources.Pdb;
public class AppJmol extends StructureViewerBase
{
// ms to wait for Jmol to load files
private static final int JMOL_LOAD_TIMEOUT = 20000;
private static final String SPACE = " ";
private static final String QUOTE = "\"";
AppJmolBinding jmb;
JPanel scriptWindow;
JSplitPane splitPane;
RenderPanel renderPanel;
/**
*
* @param files
* @param ids
* @param seqs
* @param ap
* @param usetoColour
* - add the alignment panel to the list used for colouring these
* structures
* @param useToAlign
* - add the alignment panel to the list used for aligning these
* structures
* @param leaveColouringToJmol
* - do not update the colours from any other source. Jmol is
* handling them
* @param loadStatus
* @param bounds
* @param viewid
*/
public AppJmol(StructureViewerModel viewerModel, AlignmentPanel ap,
String sessionFile, String viewid)
{
Map pdbData = viewerModel.getFileData();
PDBEntry[] pdbentrys = new PDBEntry[pdbData.size()];
SequenceI[][] seqs = new SequenceI[pdbData.size()][];
int i = 0;
for (StructureData data : pdbData.values())
{
PDBEntry pdbentry = new PDBEntry(data.getPdbId(), null,
PDBEntry.Type.PDB, data.getFilePath());
pdbentrys[i] = pdbentry;
List sequencesForPdb = data.getSeqList();
seqs[i] = sequencesForPdb
.toArray(new SequenceI[sequencesForPdb.size()]);
i++;
}
// TODO: check if protocol is needed to be set, and if chains are
// autodiscovered.
jmb = new AppJmolBinding(this, ap.getStructureSelectionManager(),
pdbentrys, seqs, null);
jmb.setLoadingFromArchive(true);
addAlignmentPanel(ap);
if (viewerModel.isAlignWithPanel())
{
useAlignmentPanelForSuperposition(ap);
}
initMenus();
boolean useToColour = viewerModel.isColourWithAlignPanel();
boolean leaveColouringToJmol = viewerModel.isColourByViewer();
if (leaveColouringToJmol || !useToColour)
{
jmb.setColourBySequence(false);
seqColour.setSelected(false);
viewerColour.setSelected(true);
}
else if (useToColour)
{
useAlignmentPanelForColourbyseq(ap);
jmb.setColourBySequence(true);
seqColour.setSelected(true);
viewerColour.setSelected(false);
}
this.setBounds(viewerModel.getX(), viewerModel.getY(),
viewerModel.getWidth(), viewerModel.getHeight());
setViewId(viewid);
this.addInternalFrameListener(new InternalFrameAdapter()
{
@Override
public void internalFrameClosing(
InternalFrameEvent internalFrameEvent)
{
closeViewer(false);
}
});
StringBuilder cmd = new StringBuilder();
cmd.append("load FILES ").append(QUOTE)
.append(Platform.escapeBackslashes(sessionFile)).append(QUOTE);
initJmol(cmd.toString());
}
@Override
protected void initMenus()
{
super.initMenus();
viewerColour
.setText(MessageManager.getString("label.colour_with_jmol"));
viewerColour.setToolTipText(MessageManager
.getString("label.let_jmol_manage_structure_colours"));
}
/**
* display a single PDB structure in a new Jmol view
*
* @param pdbentry
* @param seq
* @param chains
* @param ap
*/
public AppJmol(PDBEntry pdbentry, SequenceI[] seq, String[] chains,
final AlignmentPanel ap)
{
setProgressIndicator(ap.alignFrame);
openNewJmol(ap, alignAddedStructures, new PDBEntry[] { pdbentry },
new SequenceI[][]
{ seq });
}
private void openNewJmol(AlignmentPanel ap, boolean alignAdded,
PDBEntry[] pdbentrys,
SequenceI[][] seqs)
{
setProgressIndicator(ap.alignFrame);
jmb = new AppJmolBinding(this, ap.getStructureSelectionManager(),
pdbentrys, seqs, null);
addAlignmentPanel(ap);
useAlignmentPanelForColourbyseq(ap);
alignAddedStructures = alignAdded;
if (pdbentrys.length > 1)
{
useAlignmentPanelForSuperposition(ap);
}
jmb.setColourBySequence(true);
setSize(400, 400); // probably should be a configurable/dynamic default here
initMenus();
addingStructures = false;
worker = new Thread(this);
worker.start();
this.addInternalFrameListener(new InternalFrameAdapter()
{
@Override
public void internalFrameClosing(
InternalFrameEvent internalFrameEvent)
{
closeViewer(false);
}
});
}
/**
* create a new Jmol containing several structures optionally superimposed
* using the given alignPanel.
*
* @param ap
* @param alignAdded
* - true to superimpose
* @param pe
* @param seqs
*/
public AppJmol(AlignmentPanel ap, boolean alignAdded, PDBEntry[] pe,
SequenceI[][] seqs)
{
openNewJmol(ap, alignAdded, pe, seqs);
}
void initJmol(String command)
{
jmb.setFinishedInit(false);
renderPanel = new RenderPanel();
// TODO: consider waiting until the structure/view is fully loaded before
// displaying
this.getContentPane().add(renderPanel, java.awt.BorderLayout.CENTER);
jalview.gui.Desktop.addInternalFrame(this, jmb.getViewerTitle(),
getBounds().width, getBounds().height);
if (scriptWindow == null)
{
BorderLayout bl = new BorderLayout();
bl.setHgap(0);
bl.setVgap(0);
scriptWindow = new JPanel(bl);
scriptWindow.setVisible(false);
}
jmb.allocateViewer(renderPanel, true, "", null, null, "", scriptWindow,
null);
// jmb.newJmolPopup("Jmol");
if (command == null)
{
command = "";
}
jmb.executeCommand(new StructureCommand(command), false);
jmb.executeCommand(new StructureCommand("set hoverDelay=0.1"), false);
jmb.setFinishedInit(true);
}
@Override
public void run()
{
_started = true;
try
{
List files = fetchPdbFiles();
if (files.size() > 0)
{
showFilesInViewer(files);
}
} finally
{
_started = false;
worker = null;
}
}
/**
* Either adds the given files to a structure viewer or opens a new viewer to
* show them
*
* @param files
* list of absolute paths to structure files
*/
void showFilesInViewer(List files)
{
long lastnotify = jmb.getLoadNotifiesHandled();
StringBuilder fileList = new StringBuilder();
for (String s : files)
{
fileList.append(SPACE).append(QUOTE)
.append(Platform.escapeBackslashes(s)).append(QUOTE);
}
String filesString = fileList.toString();
if (!addingStructures)
{
try
{
initJmol("load FILES " + filesString);
} catch (OutOfMemoryError oomerror)
{
new OOMWarning("When trying to open the Jmol viewer!", oomerror);
Cache.log.debug("File locations are " + filesString);
} catch (Exception ex)
{
Cache.log.error("Couldn't open Jmol viewer!", ex);
ex.printStackTrace();
return;
}
}
else
{
StringBuilder cmd = new StringBuilder();
cmd.append("loadingJalviewdata=true\nload APPEND ");
cmd.append(filesString);
cmd.append("\nloadingJalviewdata=null");
final StructureCommand command = new StructureCommand(cmd.toString());
lastnotify = jmb.getLoadNotifiesHandled();
try
{
jmb.executeCommand(command, false);
} catch (OutOfMemoryError oomerror)
{
new OOMWarning("When trying to add structures to the Jmol viewer!",
oomerror);
Cache.log.debug("File locations are " + filesString);
return;
} catch (Exception ex)
{
Cache.log.error("Couldn't add files to Jmol viewer!", ex);
ex.printStackTrace();
return;
}
}
// need to wait around until script has finished
int waitMax = JMOL_LOAD_TIMEOUT;
int waitFor = 35;
int waitTotal = 0;
while (addingStructures ? lastnotify >= jmb.getLoadNotifiesHandled()
: !(jmb.isFinishedInit() && jmb.getStructureFiles() != null
&& jmb.getStructureFiles().length == files.size()))
{
try
{
Cache.log.debug("Waiting around for jmb notify.");
waitTotal += waitFor;
// Thread.sleep() throws an exception in JS
Thread.sleep(waitFor);
} catch (Exception e)
{
}
if (waitTotal > waitMax)
{
System.err.println("Timed out waiting for Jmol to load files after "
+ waitTotal + "ms");
// System.err.println("finished: " + jmb.isFinishedInit()
// + "; loaded: " + Arrays.toString(jmb.getPdbFile())
// + "; files: " + files.toString());
jmb.getStructureFiles();
break;
}
}
// refresh the sequence colours for the new structure(s)
for (AlignmentViewPanel ap : _colourwith)
{
jmb.updateColours(ap);
}
// do superposition if asked to
if (alignAddedStructures)
{
alignAddedStructures();
}
addingStructures = false;
}
/**
* Queues a thread to align structures with Jalview alignments
*/
void alignAddedStructures()
{
javax.swing.SwingUtilities.invokeLater(new Runnable()
{
@Override
public void run()
{
if (jmb.jmolViewer.isScriptExecuting())
{
SwingUtilities.invokeLater(this);
try
{
Thread.sleep(5);
} catch (InterruptedException q)
{
}
return;
}
else
{
alignStructsWithAllAlignPanels();
}
}
});
}
/**
* Retrieves and saves as file any modelled PDB entries for which we do not
* already have a file saved. Returns a list of absolute paths to structure
* files which were either retrieved, or already stored but not modelled in
* the structure viewer (i.e. files to add to the viewer display).
*
* @return
*/
List fetchPdbFiles()
{
// todo - record which pdbids were successfully imported.
StringBuilder errormsgs = new StringBuilder();
List files = new ArrayList<>();
String pdbid = "";
try
{
String[] filesInViewer = jmb.getStructureFiles();
// TODO: replace with reference fetching/transfer code (validate PDBentry
// as a DBRef?)
Pdb pdbclient = new Pdb();
for (int pi = 0; pi < jmb.getPdbCount(); pi++)
{
String file = jmb.getPdbEntry(pi).getFile();
if (file == null)
{
// todo: extract block as method and pull up (also ChimeraViewFrame)
// retrieve the pdb and store it locally
AlignmentI pdbseq = null;
pdbid = jmb.getPdbEntry(pi).getId();
long hdl = pdbid.hashCode() - System.currentTimeMillis();
setProgressMessage(MessageManager
.formatMessage("status.fetching_pdb", new String[]
{ pdbid }), hdl);
try
{
pdbseq = pdbclient.getSequenceRecords(pdbid);
} catch (OutOfMemoryError oomerror)
{
new OOMWarning("Retrieving PDB id " + pdbid, oomerror);
} catch (Exception ex)
{
ex.printStackTrace();
errormsgs.append("'").append(pdbid).append("'");
} finally
{
setProgressMessage(
MessageManager.getString("label.state_completed"), hdl);
}
if (pdbseq != null)
{
// just transfer the file name from the first sequence's first
// PDBEntry
file = new File(pdbseq.getSequenceAt(0).getAllPDBEntries()
.elementAt(0).getFile()).getAbsolutePath();
jmb.getPdbEntry(pi).setFile(file);
files.add(file);
}
else
{
errormsgs.append("'").append(pdbid).append("' ");
}
}
else
{
if (filesInViewer != null && filesInViewer.length > 0)
{
addingStructures = true; // already files loaded.
for (int c = 0; c < filesInViewer.length; c++)
{
if (Platform.pathEquals(filesInViewer[c], file))
{
file = null;
break;
}
}
}
if (file != null)
{
files.add(file);
}
}
}
} catch (OutOfMemoryError oomerror)
{
new OOMWarning("Retrieving PDB files: " + pdbid, oomerror);
} catch (Exception ex)
{
ex.printStackTrace();
errormsgs.append("When retrieving pdbfiles : current was: '")
.append(pdbid).append("'");
}
if (errormsgs.length() > 0)
{
JvOptionPane.showInternalMessageDialog(Desktop.desktop,
MessageManager.formatMessage(
"label.pdb_entries_couldnt_be_retrieved", new String[]
{ errormsgs.toString() }),
MessageManager.getString("label.couldnt_load_file"),
JvOptionPane.ERROR_MESSAGE);
}
return files;
}
/**
* Outputs the Jmol viewer image as an image file, after prompting the user to
* choose a file and (for EPS) choice of Text or Lineart character rendering
* (unless a preference for this is set)
*
* @param type
*/
@Override
public void makePDBImage(ImageMaker.TYPE type)
{
int width = getWidth();
int height = getHeight();
ImageWriterI writer = new ImageWriterI()
{
@Override
public void exportImage(Graphics g) throws Exception
{
jmb.jmolViewer.renderScreenImage(g, width, height);
}
};
String view = MessageManager.getString("action.view").toLowerCase();
ImageExporter exporter = new ImageExporter(writer,
getProgressIndicator(), type, getTitle());
exporter.doExport(null, this, width, height, view);
}
@Override
public void showHelp_actionPerformed()
{
try
{
BrowserLauncher // BH 2018
.openURL("http://wiki.jmol.org");//http://jmol.sourceforge.net/docs/JmolUserGuide/");
} catch (Exception ex)
{
System.err.println("Show Jmol help failed with: " + ex.getMessage());
}
}
@Override
public void showConsole(boolean showConsole)
{
if (showConsole)
{
if (splitPane == null)
{
splitPane = new JSplitPane(JSplitPane.VERTICAL_SPLIT);
splitPane.setTopComponent(renderPanel);
splitPane.setBottomComponent(scriptWindow);
this.getContentPane().add(splitPane, BorderLayout.CENTER);
splitPane.setDividerLocation(getHeight() - 200);
scriptWindow.setVisible(true);
scriptWindow.validate();
splitPane.validate();
}
}
else
{
if (splitPane != null)
{
splitPane.setVisible(false);
}
splitPane = null;
this.getContentPane().add(renderPanel, BorderLayout.CENTER);
}
validate();
}
class RenderPanel extends JPanel
{
final Dimension currentSize = new Dimension();
@Override
public void paintComponent(Graphics g)
{
getSize(currentSize);
if (jmb != null && jmb.hasFileLoadingError())
{
g.setColor(Color.black);
g.fillRect(0, 0, currentSize.width, currentSize.height);
g.setColor(Color.white);
g.setFont(new Font("Verdana", Font.BOLD, 14));
g.drawString(MessageManager.getString("label.error_loading_file")
+ "...", 20, currentSize.height / 2);
StringBuffer sb = new StringBuffer();
int lines = 0;
for (int e = 0; e < jmb.getPdbCount(); e++)
{
sb.append(jmb.getPdbEntry(e).getId());
if (e < jmb.getPdbCount() - 1)
{
sb.append(",");
}
if (e == jmb.getPdbCount() - 1 || sb.length() > 20)
{
lines++;
g.drawString(sb.toString(), 20, currentSize.height / 2
- lines * g.getFontMetrics().getHeight());
}
}
}
else if (jmb == null || jmb.jmolViewer == null || !jmb.isFinishedInit())
{
g.setColor(Color.black);
g.fillRect(0, 0, currentSize.width, currentSize.height);
g.setColor(Color.white);
g.setFont(new Font("Verdana", Font.BOLD, 14));
g.drawString(MessageManager.getString("label.retrieving_pdb_data"),
20, currentSize.height / 2);
}
else
{
jmb.jmolViewer.renderScreenImage(g, currentSize.width,
currentSize.height);
}
}
}
@Override
public AAStructureBindingModel getBinding()
{
return this.jmb;
}
@Override
public ViewerType getViewerType()
{
return ViewerType.JMOL;
}
@Override
protected String getViewerName()
{
return "Jmol";
}
}