/* * 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.util.Locale; 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.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.Console; import jalview.datamodel.PDBEntry; import jalview.datamodel.SequenceI; import jalview.datamodel.StructureViewerModel; import jalview.datamodel.StructureViewerModel.StructureData; import jalview.fts.service.alphafold.AlphafoldRestClient; 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; 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 = jmb.fetchPdbFiles(this); 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); Console.debug("File locations are " + filesString); } catch (Exception ex) { Console.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); Console.debug("File locations are " + filesString); return; } catch (Exception ex) { Console.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 { Console.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(); } } }); } /** * 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(Locale.ROOT); 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"; } }