/* * Jalview - A Sequence Alignment Editor and Viewer * Copyright (C) 2007 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 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 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 (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 s = 0; s < sequence.length; s++) { for (int m = 0; m < mapping.length; m++) { if (mapping[m].getSequence() == sequence[s] && ap.av.alignment.findIndex(sequence[s])>-1) { for (int r = 0; r < sequence[s].getLength(); r++) { int pos = mapping[m].getPDBResNum( sequence[s].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, 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