/* * Jalview - A Sequence Alignment Editor and Viewer (Version 2.4) * Copyright (C) 2008 AM Waterhouse, J Procter, G Barton, M Clamp, S Searle * * This program 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 2 * of the License, or (at your option) any later version. * * This program 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 this program; if not, write to the Free Software * Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA */ package jalview.gui; import java.util.regex.*; import java.util.*; import java.awt.*; import javax.swing.*; import javax.swing.event.*; import java.awt.event.*; import java.io.*; import jalview.jbgui.GStructureViewer; import jalview.datamodel.*; import jalview.gui.*; import jalview.structure.*; import jalview.datamodel.PDBEntry; import jalview.io.*; import jalview.schemes.*; import jalview.ws.ebi.EBIFetchClient; import org.jmol.api.*; import org.jmol.adapter.smarter.SmarterJmolAdapter; import org.jmol.popup.*; public class AppJmol extends GStructureViewer implements StructureListener, JmolStatusListener, Runnable { JmolViewer viewer; JmolPopup jmolpopup; ScriptWindow scriptWindow; PDBEntry pdbentry; SequenceI[] sequence; String[] chains; StructureSelectionManager ssm; JSplitPane splitPane; RenderPanel renderPanel; AlignmentPanel ap; String fileLoadingError; boolean colourBySequence = true; boolean loadingFromArchive = false; Vector atomsPicked = new Vector(); public AppJmol(String file, String id, SequenceI[] seq, AlignmentPanel ap, String loadStatus, Rectangle bounds) { loadingFromArchive = true; pdbentry = new PDBEntry(); pdbentry.setFile(file); pdbentry.setId(id); this.chains = chains; this.sequence = seq; this.ap = ap; this.setBounds(bounds); colourBySequence = false; seqColour.setSelected(false); // jalview.gui.Desktop.addInternalFrame(this, "Loading File", // bounds.width,bounds.height); initJmol(loadStatus); this.addInternalFrameListener(new InternalFrameAdapter() { public void internalFrameClosing(InternalFrameEvent internalFrameEvent) { closeViewer(); } }); } public synchronized void addSequence(SequenceI[] seq) { Vector v = new Vector(); for (int i = 0; i < sequence.length; i++) v.addElement(sequence[i]); for (int i = 0; i < seq.length; i++) if (!v.contains(seq[i])) v.addElement(seq[i]); SequenceI[] tmp = new SequenceI[v.size()]; v.copyInto(tmp); sequence = tmp; } public AppJmol(PDBEntry pdbentry, SequenceI[] seq, String[] chains, AlignmentPanel ap) { // //////////////////////////////// // Is the pdb file already loaded? String alreadyMapped = StructureSelectionManager .getStructureSelectionManager().alreadyMappedToFile( pdbentry.getId()); if (alreadyMapped != null) { int option = JOptionPane .showInternalConfirmDialog( Desktop.desktop, pdbentry.getId() + " is already displayed." + "\nDo you want to map sequences to the visible structure?", "Map Sequences to Visible Window: " + pdbentry.getId(), JOptionPane.YES_NO_OPTION); if (option == JOptionPane.YES_OPTION) { StructureSelectionManager.getStructureSelectionManager() .setMapping(seq, chains, alreadyMapped, AppletFormatAdapter.FILE); if (ap.seqPanel.seqCanvas.fr != null) { ap.seqPanel.seqCanvas.fr.featuresAdded(); ap.paintAlignment(true); } // Now this AppJmol is mapped to new sequences. We must add them to // the exisiting array JInternalFrame[] frames = Desktop.instance.getAllFrames(); for (int i = 0; i < frames.length; i++) { if (frames[i] instanceof AppJmol) { AppJmol topJmol = ((AppJmol) frames[i]); if (topJmol.pdbentry.getFile().equals(alreadyMapped)) { topJmol.addSequence(seq); break; } } } return; } } // ///////////////////////////////// this.ap = ap; this.pdbentry = pdbentry; this.sequence = seq; this.setSize(400, 400); // jalview.gui.Desktop.addInternalFrame(this, "Jmol // View"+(pdbentry.getId()!=null ? "for "+pdbentry.getId() // : ""), 400, 400); if (pdbentry.getFile() != null) { initJmol("load \"" + pdbentry.getFile() + "\""); } else { Thread worker = new Thread(this); worker.start(); } this.addInternalFrameListener(new InternalFrameAdapter() { public void internalFrameClosing(InternalFrameEvent internalFrameEvent) { closeViewer(); } }); } void initJmol(String command) { renderPanel = new RenderPanel(); this.getContentPane().add(renderPanel, java.awt.BorderLayout.CENTER); StringBuffer title = new StringBuffer(sequence[0].getName() + ":" + pdbentry.getId()); if (pdbentry.getProperty() != null) { if (pdbentry.getProperty().get("method") != null) { title.append(" Method: "); title.append(pdbentry.getProperty().get("method")); } if (pdbentry.getProperty().get("chains") != null) { title.append(" Chain:"); title.append(pdbentry.getProperty().get("chains")); } } this.setTitle(title.toString()); jalview.gui.Desktop.addInternalFrame(this, title.toString(), getBounds().width, getBounds().height); viewer = org.jmol.api.JmolViewer.allocateViewer(renderPanel, new SmarterJmolAdapter()); viewer.setAppletContext("", null, null, ""); viewer.setJmolStatusListener(this); jmolpopup = JmolPopup.newJmolPopup(viewer); viewer.evalStringQuiet(command); } void setChainMenuItems(Vector chains) { chainMenu.removeAll(); JMenuItem menuItem = new JMenuItem("All"); menuItem.addActionListener(new ActionListener() { public void actionPerformed(ActionEvent evt) { allChainsSelected = true; for (int i = 0; i < chainMenu.getItemCount(); i++) { if (chainMenu.getItem(i) instanceof JCheckBoxMenuItem) ((JCheckBoxMenuItem) chainMenu.getItem(i)).setSelected(true); } centerViewer(); allChainsSelected = false; } }); chainMenu.add(menuItem); for (int c = 0; c < chains.size(); c++) { menuItem = new JCheckBoxMenuItem(chains.elementAt(c).toString(), true); menuItem.addItemListener(new ItemListener() { public void itemStateChanged(ItemEvent evt) { if (!allChainsSelected) centerViewer(); } }); chainMenu.add(menuItem); } } boolean allChainsSelected = false; void centerViewer() { StringBuffer cmd = new StringBuffer(); for (int i = 0; i < chainMenu.getItemCount(); i++) { if (chainMenu.getItem(i) instanceof JCheckBoxMenuItem) { JCheckBoxMenuItem item = (JCheckBoxMenuItem) chainMenu.getItem(i); if (item.isSelected()) cmd.append(":" + item.getText() + " or "); } } if (cmd.length() > 0) cmd.setLength(cmd.length() - 4); viewer.evalStringQuiet("select *;restrict " + cmd + ";cartoon;center " + cmd); } void closeViewer() { viewer.setModeMouse(org.jmol.viewer.JmolConstants.MOUSE_NONE); viewer.evalStringQuiet("zap"); viewer.setJmolStatusListener(null); viewer = null; // We'll need to find out what other // listeners need to be shut down in Jmol StructureSelectionManager.getStructureSelectionManager() .removeStructureViewerListener(this, pdbentry.getFile()); } public void run() { try { EBIFetchClient ebi = new EBIFetchClient(); String query = "pdb:" + pdbentry.getId(); pdbentry.setFile(ebi.fetchDataAsFile(query, "default", "raw") .getAbsolutePath()); initJmol("load " + pdbentry.getFile()); } catch (OutOfMemoryError oomerror) { new OOMWarning("Retrieving PDB id " + pdbentry.getId() + " from MSD", oomerror); } catch (Exception ex) { ex.printStackTrace(); } } public void pdbFile_actionPerformed(ActionEvent actionEvent) { JalviewFileChooser chooser = new JalviewFileChooser(jalview.bin.Cache .getProperty("LAST_DIRECTORY")); chooser.setFileView(new JalviewFileView()); chooser.setDialogTitle("Save PDB File"); chooser.setToolTipText("Save"); int value = chooser.showSaveDialog(this); if (value == JalviewFileChooser.APPROVE_OPTION) { try { BufferedReader in = new BufferedReader(new FileReader(pdbentry .getFile())); File outFile = chooser.getSelectedFile(); PrintWriter out = new PrintWriter(new FileOutputStream(outFile)); String data; while ((data = in.readLine()) != null) { if (!(data.indexOf("
") > -1 || data.indexOf("
") > -1)) { out.println(data); } } out.close(); } catch (Exception ex) { ex.printStackTrace(); } } } public void viewMapping_actionPerformed(ActionEvent actionEvent) { jalview.gui.CutAndPasteTransfer cap = new jalview.gui.CutAndPasteTransfer(); jalview.gui.Desktop.addInternalFrame(cap, "PDB - Sequence Mapping", 550, 600); cap.setText(StructureSelectionManager.getStructureSelectionManager() .printMapping(pdbentry.getFile())); } /** * DOCUMENT ME! * * @param e * DOCUMENT ME! */ public void eps_actionPerformed(ActionEvent e) { makePDBImage(jalview.util.ImageMaker.EPS); } /** * DOCUMENT ME! * * @param e * DOCUMENT ME! */ public void png_actionPerformed(ActionEvent e) { makePDBImage(jalview.util.ImageMaker.PNG); } void makePDBImage(int type) { int width = getWidth(); int height = getHeight(); jalview.util.ImageMaker im; if (type == jalview.util.ImageMaker.PNG) { im = new jalview.util.ImageMaker(this, jalview.util.ImageMaker.PNG, "Make PNG image from view", width, height, null, null); } else { im = new jalview.util.ImageMaker(this, jalview.util.ImageMaker.EPS, "Make EPS file from view", width, height, null, this .getTitle()); } if (im.getGraphics() != null) { Rectangle rect = new Rectangle(width, height); viewer.renderScreenImage(im.getGraphics(), rect.getSize(), rect); im.writeImage(); } } public void seqColour_actionPerformed(ActionEvent actionEvent) { lastCommand = null; colourBySequence = seqColour.isSelected(); colourBySequence(ap.alignFrame.alignPanel); } public void chainColour_actionPerformed(ActionEvent actionEvent) { colourBySequence = false; seqColour.setSelected(false); viewer.evalStringQuiet("select *;color chain"); } public void chargeColour_actionPerformed(ActionEvent actionEvent) { colourBySequence = false; seqColour.setSelected(false); viewer.evalStringQuiet("select *;color white;select ASP,GLU;color red;" + "select LYS,ARG;color blue;select CYS;color yellow"); } public void zappoColour_actionPerformed(ActionEvent actionEvent) { setJalviewColourScheme(new ZappoColourScheme()); } public void taylorColour_actionPerformed(ActionEvent actionEvent) { setJalviewColourScheme(new TaylorColourScheme()); } public void hydroColour_actionPerformed(ActionEvent actionEvent) { setJalviewColourScheme(new HydrophobicColourScheme()); } public void helixColour_actionPerformed(ActionEvent actionEvent) { setJalviewColourScheme(new HelixColourScheme()); } public void strandColour_actionPerformed(ActionEvent actionEvent) { setJalviewColourScheme(new StrandColourScheme()); } public void turnColour_actionPerformed(ActionEvent actionEvent) { setJalviewColourScheme(new TurnColourScheme()); } public void buriedColour_actionPerformed(ActionEvent actionEvent) { setJalviewColourScheme(new BuriedColourScheme()); } public void setJalviewColourScheme(ColourSchemeI cs) { colourBySequence = false; seqColour.setSelected(false); if (cs == null) return; String res; int index; Color col; Enumeration en = ResidueProperties.aa3Hash.keys(); StringBuffer command = new StringBuffer("select *;color white;"); while (en.hasMoreElements()) { res = en.nextElement().toString(); index = ((Integer) ResidueProperties.aa3Hash.get(res)).intValue(); if (index > 20) continue; col = cs.findColour(ResidueProperties.aa[index].charAt(0)); command.append("select " + res + ";color[" + col.getRed() + "," + col.getGreen() + "," + col.getBlue() + "];"); } viewer.evalStringQuiet(command.toString()); } public void userColour_actionPerformed(ActionEvent actionEvent) { new UserDefinedColours(this, null); } public void backGround_actionPerformed(ActionEvent actionEvent) { java.awt.Color col = JColorChooser.showDialog(this, "Select Background Colour", null); if (col != null) { viewer.evalStringQuiet("background [" + col.getRed() + "," + col.getGreen() + "," + col.getBlue() + "];"); } } public void jmolHelp_actionPerformed(ActionEvent actionEvent) { try { jalview.util.BrowserLauncher .openURL("http://jmol.sourceforge.net/docs/JmolUserGuide/"); } catch (Exception ex) { } } // //////////////////////////////// // /StructureListener public String getPdbFile() { return pdbentry.getFile(); } Pattern pattern = Pattern .compile("\\[(.*)\\]([0-9]+)(:[a-zA-Z]*)?\\.([a-zA-Z]+)(/[0-9]*)?"); String lastMessage; public void mouseOverStructure(int atomIndex, String strInfo) { Matcher matcher = pattern.matcher(strInfo); matcher.find(); matcher.group(1); int pdbResNum = Integer.parseInt(matcher.group(2)); String chainId = matcher.group(3); if (chainId != null) chainId = chainId.substring(1, chainId.length()); else { chainId = " "; } if (lastMessage == null || !lastMessage.equals(strInfo)) { ssm.mouseOverStructure(pdbResNum, chainId, pdbentry.getFile()); } lastMessage = strInfo; } StringBuffer resetLastRes = new StringBuffer(); StringBuffer eval = new StringBuffer(); public void highlightAtom(int atomIndex, int pdbResNum, String chain, String pdbfile) { if (!pdbfile.equals(pdbentry.getFile())) return; if (resetLastRes.length() > 0) { viewer.evalStringQuiet(resetLastRes.toString()); } eval.setLength(0); eval.append("select " + pdbResNum); resetLastRes.setLength(0); resetLastRes.append("select " + pdbResNum); if (!chain.equals(" ")) { eval.append(":" + chain); resetLastRes.append(":" + chain); } eval.append(";wireframe 100;" + eval.toString() + ".CA;"); resetLastRes.append(";wireframe 0;" + resetLastRes.toString() + ".CA;spacefill 0;"); eval.append("spacefill 200;select none"); viewer.evalStringQuiet(eval.toString()); } public Color getColour(int atomIndex, int pdbResNum, String chain, String pdbfile) { if (!pdbfile.equals(pdbentry.getFile())) return null; return new Color(viewer.getAtomArgb(atomIndex)); } public void updateColours(Object source) { colourBySequence((AlignmentPanel) source); } // End StructureListener // ////////////////////////// String lastCommand; FeatureRenderer fr = null; public void colourBySequence(AlignmentPanel sourceap) { this.ap = sourceap; if (!colourBySequence || ap.alignFrame.getCurrentView() != ap.av) return; StructureMapping[] mapping = ssm.getMapping(pdbentry.getFile()); if (mapping.length < 1) return; SequenceRenderer sr = new SequenceRenderer(ap.av); boolean showFeatures = false; if (ap.av.showSequenceFeatures) { showFeatures = true; if (fr == null) { fr = new jalview.gui.FeatureRenderer(ap); } fr.transferSettings(ap.seqPanel.seqCanvas.getFeatureRenderer()); } StringBuffer command = new StringBuffer(); int lastPos = -1; for (int sp, s = 0; s < sequence.length; s++) { for (int m = 0; m < mapping.length; m++) { if (mapping[m].getSequence() == sequence[s] && (sp = ap.av.alignment.findIndex(sequence[s])) > -1) { SequenceI asp = ap.av.alignment.getSequenceAt(sp); for (int r = 0; r < asp.getLength(); r++) { // No mapping to gaps in sequence. if (jalview.util.Comparison.isGap(asp.getCharAt(r))) { continue; } int pos = mapping[m].getPDBResNum(asp.findPosition(r)); if (pos < 1 || pos == lastPos) continue; lastPos = pos; Color col = sr.getResidueBoxColour(asp, r); if (showFeatures) col = fr.findFeatureColour(col, asp, r); if (command.toString().endsWith( ":" + mapping[m].getChain() + ";color[" + col.getRed() + "," + col.getGreen() + "," + col.getBlue() + "]")) { command = condenseCommand(command, pos); continue; } command.append(";select " + pos); if (!mapping[m].getChain().equals(" ")) { command.append(":" + mapping[m].getChain()); } command.append(";color[" + col.getRed() + "," + col.getGreen() + "," + col.getBlue() + "]"); } break; } } } if (lastCommand == null || !lastCommand.equals(command.toString())) { viewer.evalStringQuiet(command.toString()); } lastCommand = command.toString(); } StringBuffer condenseCommand(StringBuffer command, int pos) { StringBuffer sb = new StringBuffer(command.substring(0, command .lastIndexOf("select") + 7)); command.delete(0, sb.length()); String start; if (command.indexOf("-") > -1) { start = command.substring(0, command.indexOf("-")); } else { start = command.substring(0, command.indexOf(":")); } sb.append(start + "-" + pos + command.substring(command.indexOf(":"))); return sb; } // /////////////////////////////// // JmolStatusListener public String eval(String strEval) { // System.out.println(strEval); // "# 'eval' is implemented only for the applet."; return null; } public void createImage(String file, String type, int quality) { System.out.println("JMOL CREATE IMAGE"); } public void setCallbackFunction(String callbackType, String callbackFunction) { } public void notifyFileLoaded(String fullPathName, String fileName, String modelName, Object clientFile, String errorMsg) { if (errorMsg != null) { fileLoadingError = errorMsg; repaint(); return; } fileLoadingError = null; if (fileName != null) { // FILE LOADED OK ssm = StructureSelectionManager.getStructureSelectionManager(); MCview.PDBfile pdbFile = ssm.setMapping(sequence, chains, pdbentry .getFile(), AppletFormatAdapter.FILE); ssm.addStructureViewerListener(this); Vector chains = new Vector(); for (int i = 0; i < pdbFile.chains.size(); i++) { chains .addElement(((MCview.PDBChain) pdbFile.chains.elementAt(i)).id); } setChainMenuItems(chains); jmolpopup.updateComputedMenus(); if (!loadingFromArchive) { viewer .evalStringQuiet("select backbone;restrict;cartoon;wireframe off;spacefill off"); colourBySequence(ap); } if (fr != null) fr.featuresAdded(); loadingFromArchive = false; } else return; } public void notifyFrameChanged(int frameNo) { boolean isAnimationRunning = (frameNo <= -2); } public void notifyScriptStart(String statusMessage, String additionalInfo) { } public void sendConsoleEcho(String strEcho) { if (scriptWindow != null) scriptWindow.sendConsoleEcho(strEcho); } public void sendConsoleMessage(String strStatus) { if (scriptWindow != null) scriptWindow.sendConsoleMessage(strStatus); } public void notifyScriptTermination(String strStatus, int msWalltime) { if (scriptWindow != null) scriptWindow.notifyScriptTermination(strStatus, msWalltime); } public void handlePopupMenu(int x, int y) { jmolpopup.show(x, y); } public void notifyNewPickingModeMeasurement(int iatom, String strMeasure) { notifyAtomPicked(iatom, strMeasure); } public void notifyNewDefaultModeMeasurement(int count, String strInfo) { } public void notifyAtomPicked(int atomIndex, String strInfo) { Matcher matcher = pattern.matcher(strInfo); matcher.find(); matcher.group(1); String resnum = new String(matcher.group(2)); String chainId = matcher.group(3); String picked = resnum; if (chainId != null) picked += (":" + chainId.substring(1, chainId.length())); picked += ".CA"; if (!atomsPicked.contains(picked)) { if (chainId != null) viewer.evalString("select " + picked + ";label %n %r:%c"); else viewer.evalString("select " + picked + ";label %n %r"); atomsPicked.addElement(picked); } else { viewer.evalString("select " + picked + ";label off"); atomsPicked.removeElement(picked); } if (scriptWindow != null) { scriptWindow.sendConsoleMessage(strInfo); scriptWindow.sendConsoleMessage("\n"); } } public void notifyAtomHovered(int atomIndex, String strInfo) { mouseOverStructure(atomIndex, strInfo); } public void sendSyncScript(String script, String appletName) { } public void showUrl(String url) { } public void showConsole(boolean showConsole) { if (scriptWindow == null) scriptWindow = new ScriptWindow(this); 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); splitPane.validate(); } else { if (splitPane != null) splitPane.setVisible(false); splitPane = null; this.getContentPane().add(renderPanel, BorderLayout.CENTER); } validate(); } public float functionXY(String functionName, int x, int y) { return 0; } // /End JmolStatusListener // ///////////////////////////// class RenderPanel extends JPanel { final Dimension currentSize = new Dimension(); final Rectangle rectClip = new Rectangle(); public void paintComponent(Graphics g) { getSize(currentSize); g.getClipBounds(rectClip); if (viewer == null) { 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("Retrieving PDB data....", 20, currentSize.height / 2); } else if (fileLoadingError != null) { 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("Error loading file..." + pdbentry.getId(), 20, currentSize.height / 2); } else { viewer.renderScreenImage(g, currentSize, rectClip); } } } }