/* * 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.appletgui; import java.util.*; import java.awt.*; import java.awt.event.*; import jalview.datamodel.*; import jalview.structure.*; import jalview.io.*; import org.jmol.api.*; import org.jmol.adapter.smarter.SmarterJmolAdapter; import org.jmol.popup.*; import jalview.schemes.*; public class AppletJmol extends EmbmenuFrame implements StructureListener, JmolStatusListener, KeyListener, ActionListener, ItemListener { Menu fileMenu = new Menu("File"); Menu viewMenu = new Menu("View"); Menu coloursMenu = new Menu("Colours"); Menu chainMenu = new Menu("Show Chain"); Menu helpMenu = new Menu("Help"); MenuItem mappingMenuItem = new MenuItem("View Mapping"); CheckboxMenuItem seqColour = new CheckboxMenuItem("By Sequence", true); MenuItem chain = new MenuItem("By Chain"); MenuItem charge = new MenuItem("Charge & Cysteine"); MenuItem zappo = new MenuItem("Zappo"); MenuItem taylor = new MenuItem("Taylor"); MenuItem hydro = new MenuItem("Hydrophobicity"); MenuItem helix = new MenuItem("Helix Propensity"); MenuItem strand = new MenuItem("Strand Propensity"); MenuItem turn = new MenuItem("Turn Propensity"); MenuItem buried = new MenuItem("Buried Index"); MenuItem user = new MenuItem("User Defined Colours"); MenuItem jmolHelp = new MenuItem("Jmol Help"); JmolViewer viewer; JmolPopup jmolpopup; Panel scriptWindow; TextField inputLine; TextArea history; SequenceI[] sequence; String[] chains; StructureSelectionManager ssm; RenderPanel renderPanel; AlignmentPanel ap; String fileLoadingError; boolean loadedInline; PDBEntry pdbentry; boolean colourBySequence = true; Vector atomsPicked = new Vector(); /** * datasource protocol for access to PDBEntry */ String protocol = null; public AppletJmol(PDBEntry pdbentry, SequenceI[] seq, String[] chains, AlignmentPanel ap, String protocol) { this.ap = ap; this.sequence = seq; this.chains = chains; this.pdbentry = pdbentry; this.protocol = protocol; if (pdbentry.getId() == null || pdbentry.getId().length() < 1) { if (jalview.bin.JalviewLite.debug) { System.err.println("Setting PDB id for file " + pdbentry.getFile()); if (protocol.equals(AppletFormatAdapter.PASTE)) { pdbentry.setId("PASTED PDB" + (chains == null ? "_" : chains.toString())); } else { pdbentry.setId(pdbentry.getFile()); } } } if (jalview.bin.JalviewLite.debug) { System.err .println("AppletJmol: PDB ID is '" + pdbentry.getId() + "'"); } String alreadyMapped = StructureSelectionManager .getStructureSelectionManager().alreadyMappedToFile( pdbentry.getId()); MCview.PDBfile reader = null; if (alreadyMapped != null) { reader = StructureSelectionManager.getStructureSelectionManager() .setMapping(seq, chains, pdbentry.getFile(), protocol); // PROMPT USER HERE TO ADD TO NEW OR EXISTING VIEW? // FOR NOW, LETS JUST OPEN A NEW WINDOW } MenuBar menuBar = new MenuBar(); menuBar.add(fileMenu); fileMenu.add(mappingMenuItem); menuBar.add(viewMenu); mappingMenuItem.addActionListener(this); viewMenu.add(chainMenu); menuBar.add(coloursMenu); menuBar.add(helpMenu); charge.addActionListener(this); hydro.addActionListener(this); chain.addActionListener(this); seqColour.addItemListener(this); zappo.addActionListener(this); taylor.addActionListener(this); helix.addActionListener(this); strand.addActionListener(this); turn.addActionListener(this); buried.addActionListener(this); user.addActionListener(this); jmolHelp.addActionListener(this); coloursMenu.add(seqColour); coloursMenu.add(chain); coloursMenu.add(charge); coloursMenu.add(zappo); coloursMenu.add(taylor); coloursMenu.add(hydro); coloursMenu.add(helix); coloursMenu.add(strand); coloursMenu.add(turn); coloursMenu.add(buried); coloursMenu.add(user); helpMenu.add(jmolHelp); setMenuBar(menuBar); renderPanel = new RenderPanel(); embedMenuIfNeeded(renderPanel); this.add(renderPanel, BorderLayout.CENTER); viewer = JmolViewer.allocateViewer(renderPanel, new SmarterJmolAdapter()); viewer.setAppletContext("jalview", ap.av.applet.getDocumentBase(), ap.av.applet.getCodeBase(), null); viewer.setJmolStatusListener(this); jmolpopup = JmolPopup.newJmolPopup(viewer); this.addWindowListener(new WindowAdapter() { public void windowClosing(WindowEvent evt) { closeViewer(); } }); if (pdbentry.getFile() != null) { // import structure data from pdbentry.getFile based on given protocol if (protocol.equals(AppletFormatAdapter.PASTE)) { loadInline(pdbentry.getFile()); } else if (protocol.equals(AppletFormatAdapter.FILE) || protocol.equals(AppletFormatAdapter.URL)) { viewer.openFile(pdbentry.getFile()); } else { // probably CLASSLOADER based datasource.. // Try and get a reader on the datasource, and pass that to Jmol try { java.io.Reader freader = null; if (reader != null) { if (jalview.bin.JalviewLite.debug) { System.err .println("AppletJmol:Trying to reuse existing PDBfile IO parser."); } // re-use the one we opened earlier freader = reader.getReader(); } if (freader == null) { if (jalview.bin.JalviewLite.debug) { System.err .println("AppletJmol:Creating new PDBfile IO parser."); } FileParse fp = new FileParse(pdbentry.getFile(), protocol); fp.mark(); // reader = new MCview.PDBfile(fp); // could set ID, etc. // if (!reader.isValid()) // { // throw new Exception("Invalid datasource. // "+reader.getWarningMessage()); // } // fp.reset(); freader = fp.getReader(); } if (freader == null) { throw new Exception( "Invalid datasource. Could not obtain Reader."); } viewer.openReader(pdbentry.getFile(), pdbentry.getId(), freader); } catch (Exception e) { // give up! System.err.println("Couldn't access pdbentry id=" + pdbentry.getId() + " and file=" + pdbentry.getFile() + " using protocol=" + protocol); e.printStackTrace(); } } } jalview.bin.JalviewLite.addFrame(this, "Jmol", 400, 400); } public void loadInline(String string) { loadedInline = true; viewer.openStringInline(string); } void setChainMenuItems(Vector chains) { chainMenu.removeAll(); MenuItem menuItem = new MenuItem("All"); menuItem.addActionListener(this); chainMenu.add(menuItem); CheckboxMenuItem menuItemCB; for (int c = 0; c < chains.size(); c++) { menuItemCB = new CheckboxMenuItem(chains.elementAt(c).toString(), true); menuItemCB.addItemListener(this); chainMenu.add(menuItemCB); } } boolean allChainsSelected = false; void centerViewer() { StringBuffer cmd = new StringBuffer(); for (int i = 0; i < chainMenu.getItemCount(); i++) { if (chainMenu.getItem(i) instanceof CheckboxMenuItem) { CheckboxMenuItem item = (CheckboxMenuItem) chainMenu.getItem(i); if (item.getState()) cmd.append(":" + item.getLabel() + " or "); } } if (cmd.length() > 0) cmd.setLength(cmd.length() - 4); viewer .evalString("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.getId()); this.setVisible(false); } public void actionPerformed(ActionEvent evt) { if (evt.getSource() == mappingMenuItem) { jalview.appletgui.CutAndPasteTransfer cap = new jalview.appletgui.CutAndPasteTransfer( false, null); Frame frame = new Frame(); frame.add(cap); jalview.bin.JalviewLite.addFrame(frame, "PDB - Sequence Mapping", 550, 600); cap.setText(StructureSelectionManager.getStructureSelectionManager() .printMapping(pdbentry.getFile())); } else if (evt.getSource() == charge) { colourBySequence = false; seqColour.setState(false); viewer .evalStringQuiet("select *;color white;select ASP,GLU;color red;" + "select LYS,ARG;color blue;select CYS;color yellow"); } else if (evt.getSource() == chain) { colourBySequence = false; seqColour.setState(false); viewer.evalStringQuiet("select *;color chain"); } else if (evt.getSource() == zappo) { setJalviewColourScheme(new ZappoColourScheme()); } else if (evt.getSource() == taylor) { setJalviewColourScheme(new TaylorColourScheme()); } else if (evt.getSource() == hydro) { setJalviewColourScheme(new HydrophobicColourScheme()); } else if (evt.getSource() == helix) { setJalviewColourScheme(new HelixColourScheme()); } else if (evt.getSource() == strand) { setJalviewColourScheme(new StrandColourScheme()); } else if (evt.getSource() == turn) { setJalviewColourScheme(new TurnColourScheme()); } else if (evt.getSource() == buried) { setJalviewColourScheme(new BuriedColourScheme()); } else if (evt.getSource() == user) { new UserDefinedColours(this); } else if (evt.getSource() == jmolHelp) { try { ap.av.applet.getAppletContext().showDocument( new java.net.URL( "http://jmol.sourceforge.net/docs/JmolUserGuide/"), "jmolHelp"); } catch (java.net.MalformedURLException ex) { } } else { allChainsSelected = true; for (int i = 0; i < chainMenu.getItemCount(); i++) { if (chainMenu.getItem(i) instanceof CheckboxMenuItem) ((CheckboxMenuItem) chainMenu.getItem(i)).setState(true); } centerViewer(); allChainsSelected = false; } } public void setJalviewColourScheme(ColourSchemeI cs) { colourBySequence = false; seqColour.setState(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 itemStateChanged(ItemEvent evt) { if (evt.getSource() == seqColour) { lastCommand = null; colourBySequence = seqColour.getState(); colourBySequence(ap); } else if (!allChainsSelected) centerViewer(); } public void keyPressed(KeyEvent evt) { if (evt.getKeyCode() == KeyEvent.VK_ENTER && scriptWindow.isVisible()) { viewer.evalString(inputLine.getText()); history.append("\n$ " + inputLine.getText()); inputLine.setText(""); } } public void keyTyped(KeyEvent evt) { } public void keyReleased(KeyEvent evt) { } // //////////////////////////////// // /StructureListener public String getPdbFile() { return "???"; } String lastMessage; public void mouseOverStructure(int atomIndex, String strInfo) { int pdbResNum; int chainSeparator = strInfo.indexOf(":"); if (chainSeparator == -1) chainSeparator = strInfo.indexOf("."); pdbResNum = Integer.parseInt(strInfo.substring( strInfo.indexOf("]") + 1, chainSeparator)); String chainId; if (strInfo.indexOf(":") > -1) chainId = strInfo.substring(strInfo.indexOf(":") + 1, strInfo .indexOf(".")); 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 void updateColours(Object source) { colourBySequence((AlignmentPanel) source); } // End StructureListener // ////////////////////////// public Color getColour(int atomIndex, int pdbResNum, String chain, String pdbfile) { if (!pdbfile.equals(pdbentry.getFile())) return null; return new Color(viewer.getAtomArgb(atomIndex)); } String lastCommand; FeatureRenderer fr = null; public void colourBySequence(AlignmentPanel sourceap) { this.ap = sourceap; if (!colourBySequence) 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.appletgui.FeatureRenderer(ap.av); } fr.transferSettings(ap.seqPanel.seqCanvas.getFeatureRenderer()); } StringBuffer command = new StringBuffer(); int lastPos = -1; for (int s = 0; s < sequence.length; s++) { for (int sp, 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(sequence[s], r); if (showFeatures) col = fr.findFeatureColour(col, sequence[s], r); if (command.toString().endsWith( ":" + mapping[m].getChain() + ";color[" + col.getRed() + "," + col.getGreen() + "," + col.getBlue() + "]")) { command = condenseCommand(command.toString(), 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(String command, int pos) { StringBuffer sb = new StringBuffer(command.substring(0, command .lastIndexOf("select") + 7)); command = command.substring(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) { } 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 jmolpopup.updateComputedMenus(); viewer .evalStringQuiet("select backbone;restrict;cartoon;wireframe off;spacefill off"); ssm = StructureSelectionManager.getStructureSelectionManager(); MCview.PDBfile pdb; if (loadedInline) { pdb = ssm.setMapping(sequence, chains, pdbentry.getFile(), AppletFormatAdapter.PASTE); pdbentry.setFile("INLINE" + pdb.id); } else { // TODO: Jmol can in principle retrieve from CLASSLOADER but this needs // to be tested. See mantis bug // https://mantis.lifesci.dundee.ac.uk/view.php?id=36605 pdb = ssm.setMapping(sequence, chains, pdbentry.getFile(), AppletFormatAdapter.URL); } pdbentry.setId(pdb.id); ssm.addStructureViewerListener(this); Vector chains = new Vector(); for (int i = 0; i < pdb.chains.size(); i++) { chains.addElement(((MCview.PDBChain) pdb.chains.elementAt(i)).id); } setChainMenuItems(chains); colourBySequence(ap); 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()); } 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) showConsole(true); history.append("\n" + strEcho); } public void sendConsoleMessage(String strStatus) { if (history != null && strStatus != null && !strStatus.equals("Script completed")) { history.append("\n" + strStatus); } } public void notifyScriptTermination(String strStatus, int 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) { int chainSeparator = strInfo.indexOf(":"); if (chainSeparator == -1) chainSeparator = strInfo.indexOf("."); String picked = strInfo.substring(strInfo.indexOf("]") + 1, chainSeparator); if (strInfo.indexOf(":") > -1) picked += strInfo.substring(strInfo.indexOf(":") + 1, strInfo .indexOf(".")); picked += ".CA"; if (!atomsPicked.contains(picked)) { viewer.evalString("select " + picked + ";label %n %r:%c"); atomsPicked.addElement(picked); } else { viewer.evalString("select " + picked + ";label off"); atomsPicked.removeElement(picked); } } public void notifyAtomHovered(int atomIndex, String strInfo) { mouseOverStructure(atomIndex, strInfo); } public void sendSyncScript(String script, String appletName) { } public void showUrl(String url) { try { ap.av.applet.getAppletContext().showDocument(new java.net.URL(url), "jmolOutput"); } catch (java.net.MalformedURLException ex) { } } public void showConsole(boolean showConsole) { if (scriptWindow == null) { scriptWindow = new Panel(new BorderLayout()); inputLine = new TextField(); history = new TextArea(5, 40); scriptWindow.add(history, BorderLayout.CENTER); scriptWindow.add(inputLine, BorderLayout.SOUTH); add(scriptWindow, BorderLayout.SOUTH); scriptWindow.setVisible(false); history.setEditable(false); inputLine.addKeyListener(this); } scriptWindow.setVisible(!scriptWindow.isVisible()); validate(); } public float functionXY(String functionName, int x, int y) { return 0; } // /End JmolStatusListener // ///////////////////////////// class RenderPanel extends Panel { Dimension currentSize = new Dimension(); Rectangle rectClip = new Rectangle(); public void update(Graphics g) { paint(g); } public void paint(Graphics g) { currentSize = this.getSize(); rectClip = g.getClipBounds(); 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 { viewer.renderScreenImage(g, currentSize, rectClip); } } } }