/* * 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 jalview.bin.Cache; import jalview.datamodel.AlignmentI; import jalview.datamodel.PDBEntry; import jalview.datamodel.SequenceI; import jalview.gui.StructureViewer.ViewerType; import jalview.structures.models.AAStructureBindingModel; import jalview.util.BrowserLauncher; import jalview.util.MessageManager; import jalview.util.Platform; import jalview.ws.dbsources.Pdb; import java.awt.BorderLayout; import java.awt.Color; import java.awt.Dimension; import java.awt.Font; import java.awt.Graphics; import java.awt.Rectangle; import java.awt.event.ActionEvent; import java.io.File; import java.util.ArrayList; import java.util.List; import java.util.Vector; import javax.swing.JCheckBoxMenuItem; import javax.swing.JPanel; import javax.swing.JSplitPane; import javax.swing.SwingUtilities; import javax.swing.event.InternalFrameAdapter; import javax.swing.event.InternalFrameEvent; 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(String[] files, String[] ids, SequenceI[][] seqs, AlignmentPanel ap, boolean usetoColour, boolean useToAlign, boolean leaveColouringToJmol, String loadStatus, Rectangle bounds, String viewid) { PDBEntry[] pdbentrys = new PDBEntry[files.length]; for (int i = 0; i < pdbentrys.length; i++) { // PDBEntry pdbentry = new PDBEntry(files[i], ids[i]); PDBEntry pdbentry = new PDBEntry(ids[i], null, PDBEntry.Type.PDB, files[i]); pdbentrys[i] = pdbentry; } // / 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 (useToAlign) { useAlignmentPanelForSuperposition(ap); } initMenus(); 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(bounds); setViewId(viewid); // jalview.gui.Desktop.addInternalFrame(this, "Loading File", // bounds.width,bounds.height); this.addInternalFrameListener(new InternalFrameAdapter() { @Override public void internalFrameClosing( InternalFrameEvent internalFrameEvent) { closeViewer(false); } }); initJmol(loadStatus); // pdbentry, seq, JBPCHECK! } @Override protected void initMenus() { super.initMenus(); viewerActionMenu.setText(MessageManager.getString("label.jmol")); viewerColour .setText(MessageManager.getString("label.colour_with_jmol")); viewerColour.setToolTipText(MessageManager .getString("label.let_jmol_manage_structure_colours")); } IProgressIndicator progressBar = null; @Override protected IProgressIndicator getIProgressIndicator() { return progressBar; } /** * 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) { progressBar = ap.alignFrame; openNewJmol(ap, alignAddedStructures, new PDBEntry[] { pdbentry }, new SequenceI[][] { seq }); } private void openNewJmol(AlignmentPanel ap, boolean alignAdded, PDBEntry[] pdbentrys, SequenceI[][] seqs) { progressBar = ap.alignFrame; jmb = new AppJmolBinding(this, ap.getStructureSelectionManager(), pdbentrys, seqs, null); addAlignmentPanel(ap); useAlignmentPanelForColourbyseq(ap); alignAddedStructures = alignAdded; 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.evalStateCommand(command); jmb.evalStateCommand("set hoverDelay=0.1"); jmb.setFinishedInit(true); } @Override void showSelectedChains() { Vector toshow = new Vector<>(); for (int i = 0; i < chainMenu.getItemCount(); i++) { if (chainMenu.getItem(i) instanceof JCheckBoxMenuItem) { JCheckBoxMenuItem item = (JCheckBoxMenuItem) chainMenu.getItem(i); if (item.isSelected()) { toshow.addElement(item.getText()); } } } jmb.centerViewer(toshow); } @Override public void closeViewer(boolean closeExternalViewer) { // Jmol does not use an external viewer if (jmb != null) { jmb.closeViewer(); } setAlignmentPanel(null); _aps.clear(); _alignwith.clear(); _colourwith.clear(); // TODO: check for memory leaks where instance isn't finalised because jmb // holds a reference to the window jmb = null; } @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); } } else { StringBuilder cmd = new StringBuilder(); cmd.append("loadingJalviewdata=true\nload APPEND "); cmd.append(filesString); cmd.append("\nloadingJalviewdata=null"); final String command = cmd.toString(); lastnotify = jmb.getLoadNotifiesHandled(); try { jmb.evalStateCommand(command); } catch (OutOfMemoryError oomerror) { new OOMWarning("When trying to add structures to the Jmol viewer!", oomerror); Cache.log.debug("File locations are " + filesString); } catch (Exception ex) { Cache.log.error("Couldn't add files to Jmol viewer!", ex); } } // 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."); Thread.sleep(waitFor); waitTotal += 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 (AlignmentPanel 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.viewer.isScriptExecuting()) { SwingUtilities.invokeLater(this); try { Thread.sleep(5); } catch (InterruptedException q) { } return; } else { alignStructs_withAllAlignPanels(); } } }); } /** * 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(); if (progressBar != null) { progressBar.setProgressBar(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 { if (progressBar != null) { progressBar.setProgressBar( 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; } @Override public void eps_actionPerformed(ActionEvent e) { makePDBImage(jalview.util.ImageMaker.TYPE.EPS); } @Override public void png_actionPerformed(ActionEvent e) { makePDBImage(jalview.util.ImageMaker.TYPE.PNG); } void makePDBImage(jalview.util.ImageMaker.TYPE type) { int width = getWidth(); int height = getHeight(); jalview.util.ImageMaker im; if (type == jalview.util.ImageMaker.TYPE.PNG) { im = new jalview.util.ImageMaker(this, jalview.util.ImageMaker.TYPE.PNG, "Make PNG image from view", width, height, null, null, null, 0, false); } else if (type == jalview.util.ImageMaker.TYPE.EPS) { im = new jalview.util.ImageMaker(this, jalview.util.ImageMaker.TYPE.EPS, "Make EPS file from view", width, height, null, this.getTitle(), null, 0, false); } else { im = new jalview.util.ImageMaker(this, jalview.util.ImageMaker.TYPE.SVG, "Make SVG file from PCA", width, height, null, this.getTitle(), null, 0, false); } if (im.getGraphics() != null) { jmb.viewer.renderScreenImage(im.getGraphics(), width, height); im.writeImage(); } } @Override public void showHelp_actionPerformed(ActionEvent actionEvent) { try { BrowserLauncher .openURL("http://jmol.sourceforge.net/docs/JmolUserGuide/"); } catch (Exception ex) { } } 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.viewer == 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.viewer.renderScreenImage(g, currentSize.width, currentSize.height); } } } @Override public AAStructureBindingModel getBinding() { return this.jmb; } @Override public String getStateInfo() { return jmb == null ? null : jmb.viewer.getStateInfo(); } @Override public ViewerType getViewerType() { return ViewerType.JMOL; } @Override protected String getViewerName() { return "Jmol"; } }