X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;f=src%2Fjalview%2Fgui%2FAppJmol.java;h=955ad7be3313eea63ca8ba721b74107deaa4ff95;hb=797df64fa2a0a30773d0f48f5494d4155e5a8be3;hp=7aa0183655d7a593c198d05d3a3c5b9eafddab34;hpb=c2632af10ee5c7c72dea1316cb42dabf1ea4a407;p=jalview.git diff --git a/src/jalview/gui/AppJmol.java b/src/jalview/gui/AppJmol.java index 7aa0183..955ad7b 100644 --- a/src/jalview/gui/AppJmol.java +++ b/src/jalview/gui/AppJmol.java @@ -1,86 +1,148 @@ /* - * 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 + * Jalview - A Sequence Alignment Editor and Viewer (Version 2.7) + * Copyright (C) 2011 J Procter, AM Waterhouse, J Engelhardt, LM Lui, G Barton, M Clamp, S Searle + * + * 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 . */ 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.api.AlignmentViewPanel; +import jalview.api.SequenceStructureBinding; +import jalview.bin.Cache; import jalview.datamodel.*; -import jalview.gui.*; +import jalview.gui.ViewSelectionMenu.ViewSetProvider; 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 Runnable, + SequenceStructureBinding, ViewSetProvider +{ + AppJmolBinding jmb; -public class AppJmol - extends GStructureViewer - implements StructureListener, JmolStatusListener, Runnable + JPanel scriptWindow; -{ - 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); + private boolean addingStructures = false; + + /** + * + * @param file + * @param id + * @param seq + * @param ap + * @param loadStatus + * @param bounds + * @deprecated defaults to AppJmol(String[] files, ... , viewid); + */ + public AppJmol(String file, String id, SequenceI[] seq, + AlignmentPanel ap, String loadStatus, Rectangle bounds) + { + this(file, id, seq, ap, loadStatus, bounds, null); + } + + /** + * @deprecated + */ + public AppJmol(String file, String id, SequenceI[] seq, + AlignmentPanel ap, String loadStatus, Rectangle bounds, + String viewid) + { + this(new String[] + { file }, new String[] + { id }, new SequenceI[][] + { seq }, ap, true, true, false, loadStatus, bounds, viewid); + } - colourBySequence = false; - seqColour.setSelected(false); + ViewSelectionMenu seqColourBy; - jalview.gui.Desktop.addInternalFrame(this, "Loading File", - bounds.width,bounds.height); + /** + * + * @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(); + pdbentry.setFile(files[i]); + pdbentry.setId(ids[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, null); - initJmol(loadStatus); + jmb.setLoadingFromArchive(true); + addAlignmentPanel(ap); + if (useToAlign) + { + useAlignmentPanelForSuperposition(ap); + } + if (leaveColouringToJmol || !usetoColour) + { + jmb.setColourBySequence(false); + seqColour.setSelected(false); + jmolColour.setSelected(true); + } + if (usetoColour) + { + useAlignmentPanelForColourbyseq(ap); + jmb.setColourBySequence(true); + seqColour.setSelected(true); + jmolColour.setSelected(false); + } + this.setBounds(bounds); + initMenus(); + viewId = viewid; + // jalview.gui.Desktop.addInternalFrame(this, "Loading File", + // bounds.width,bounds.height); this.addInternalFrameListener(new InternalFrameAdapter() { @@ -89,86 +151,208 @@ public class AppJmol closeViewer(); } }); + initJmol(loadStatus); // pdbentry, seq, JBPCHECK! + } -public synchronized void addSequence(SequenceI [] seq) - { - Vector v = new Vector(); - for(int i=0; i(); + } + if (_alignwith==null) + { + _alignwith=new Vector(); + } + + seqColourBy = new ViewSelectionMenu("Colour by ..", this, _colourwith, + new ItemListener() + { + + @Override + public void itemStateChanged(ItemEvent e) + { + if (!seqColour.isSelected()) + { + seqColour.doClick(); + } + else + { + // update the jmol display now. + seqColour_actionPerformed(null); + } + } + }); + viewMenu.add(seqColourBy); + final ItemListener handler; + JMenu alpanels = new ViewSelectionMenu("Superpose with ..", this, + _alignwith, handler = new ItemListener() + { + + @Override + public void itemStateChanged(ItemEvent e) + { + alignStructs.setEnabled(_alignwith.size() > 0); + alignStructs.setToolTipText("Align structures using " + + _alignwith.size() + " linked alignment views"); + } + }); + handler.itemStateChanged(null); + jmolActionMenu.add(alpanels); + jmolActionMenu.addMenuListener(new MenuListener() + { - for(int i=0; i 0) { - initJmol("load \""+pdbentry.getFile()+"\""); + Enumeration jm = existingViews.elements(); + while (jm.hasMoreElements()) + { + AppJmol topJmol = (AppJmol) jm.nextElement(); + // TODO: highlight topJmol in view somehow + int option = JOptionPane.showInternalConfirmDialog(Desktop.desktop, + "Do you want to add " + pdbentry.getId() + + " to the view called\n'" + topJmol.getTitle() + + "'\n", "Align to existing structure view", + JOptionPane.YES_NO_OPTION); + if (option == JOptionPane.YES_OPTION) + { + topJmol.useAlignmentPanelForSuperposition(ap); + topJmol.addStructure(pdbentry, seq, chains, true, ap.alignFrame); + return; + } + } } - else + // ///////////////////////////////// + openNewJmol(ap, new PDBEntry[] { pdbentry }, new SequenceI[][] { seq }); + } + private void openNewJmol(AlignmentPanel ap, PDBEntry[] pdbentrys, SequenceI[][] seqs) { + boolean promptUser=pdbentrys.length==1; + progressBar = ap.alignFrame; + jmb = new AppJmolBinding(this, ap.getStructureSelectionManager(), pdbentrys, seqs, null, null); + addAlignmentPanel(ap); + useAlignmentPanelForColourbyseq(ap); + if (pdbentrys.length>1) { - Thread worker = new Thread(this); - worker.start(); + alignAddedStructures=true; + useAlignmentPanelForSuperposition(ap); } - + jmb.setColourBySequence(true); + setSize(400, 400); // probably should be a configurable/dynamic default here + initMenus(); + worker=null; + String filelist=""; +// for (PDBEntry pe: pdbentrys) +// { +// if (pe.getFile()==null) + { + addingStructures = false; + worker = new Thread(this); + worker.start(); +// break; + } +// filelist+=" \""+pe.getFile()+"\""; + +/* } + if (worker==null) + { + initJmol("load"+(pdbentrys.length>1 ? " APPEND" : "") + filelist); + } +*/ this.addInternalFrameListener(new InternalFrameAdapter() { public void internalFrameClosing(InternalFrameEvent internalFrameEvent) @@ -176,67 +360,278 @@ public synchronized void addSequence(SequenceI [] seq) closeViewer(); } }); - } + } - void initJmol(String command) + /** + * create a new Jmol containing several structures superimposed using the given alignPanel. + * @param ap + * @param pe + * @param seqs + */ + public AppJmol(AlignmentPanel ap, PDBEntry[] pe, SequenceI[][] seqs) { - renderPanel = new RenderPanel(); - - this.getContentPane().add(renderPanel, java.awt.BorderLayout.CENTER); + openNewJmol(ap, pe, seqs); + } - StringBuffer title = new StringBuffer(sequence[0].getName() + ":" + - pdbentry.getId()); + /** + * list of sequenceSet ids associated with the view + */ + ArrayList _aps = new ArrayList(); - if (pdbentry.getProperty() != null) + public AlignmentPanel[] getAllAlignmentPanels() + { + AlignmentPanel[] t, list = new AlignmentPanel[0]; + for (String setid : _aps) { - if (pdbentry.getProperty().get("method") != null) + AlignmentPanel[] panels = PaintRefresher.getAssociatedPanels(setid); + if (panels != null) { - title.append(" Method: "); - title.append(pdbentry.getProperty().get("method")); + t = new AlignmentPanel[list.length + panels.length]; + System.arraycopy(list, 0, t, 0, list.length); + System.arraycopy(panels, 0, t, list.length, panels.length); + list = t; } - if (pdbentry.getProperty().get("chains") != null) + } + + return list; + } + + /** + * list of alignment panels to use for superposition + */ + Vector _alignwith = new Vector(); + + /** + * list of alignment panels that are used for colouring structures by aligned + * sequences + */ + Vector _colourwith = new Vector(); + + /** + * set the primary alignmentPanel reference and add another alignPanel to the + * list of ones to use for colouring and aligning + * + * @param nap + */ + public void addAlignmentPanel(AlignmentPanel nap) + { + if (ap == null) + { + ap = nap; + } + if (!_aps.contains(nap.av.getSequenceSetId())) + { + _aps.add(nap.av.getSequenceSetId()); + } + } + + /** + * remove any references held to the given alignment panel + * + * @param nap + */ + public void removeAlignmentPanel(AlignmentPanel nap) + { + try + { + _alignwith.remove(nap); + _colourwith.remove(nap); + if (ap == nap) { - title.append(" Chain:"); - title.append(pdbentry.getProperty().get("chains")); + ap = null; + for (AlignmentPanel aps : getAllAlignmentPanels()) + { + if (aps != nap) + { + ap = aps; + break; + } + } } + } catch (Exception ex) + { + } + if (ap != null) + { + buildJmolActionMenu(); + } + } + + public void useAlignmentPanelForSuperposition(AlignmentPanel nap) + { + addAlignmentPanel(nap); + if (!_alignwith.contains(nap)) + { + _alignwith.add(nap); + } + } + + public void excludeAlignmentPanelForSuperposition(AlignmentPanel nap) + { + if (_alignwith.contains(nap)) + { + _alignwith.remove(nap); + } + } + + public void useAlignmentPanelForColourbyseq(AlignmentPanel nap, boolean enableColourBySeq) + { + useAlignmentPanelForColourbyseq(nap); + jmb.setColourBySequence(enableColourBySeq); + seqColour.setSelected(enableColourBySeq); + jmolColour.setSelected(!enableColourBySeq); + } + public void useAlignmentPanelForColourbyseq(AlignmentPanel nap) + { + addAlignmentPanel(nap); + if (!_colourwith.contains(nap)) + { + _colourwith.add(nap); } + } - this.setTitle(title.toString()); + public void excludeAlignmentPanelForColourbyseq(AlignmentPanel nap) + { + if (_colourwith.contains(nap)) + { + _colourwith.remove(nap); + } + } - viewer = org.jmol.api.JmolViewer.allocateViewer(renderPanel, - new SmarterJmolAdapter()); + /** + * pdb retrieval thread. + */ + private Thread worker = null; + /** + * add a new structure (with associated sequences and chains) to this viewer, + * retrieving it if necessary first. + * + * @param pdbentry + * @param seq + * @param chains + * @param alignFrame + * @param align + * if true, new structure(s) will be align using associated alignment + */ + private void addStructure(final PDBEntry pdbentry, final SequenceI[] seq, + final String[] chains, final boolean b, + final IProgressIndicator alignFrame) + { + if (pdbentry.getFile() == null) + { + if (worker != null && worker.isAlive()) + { + // a retrieval is in progress, wait around and add ourselves to the + // queue. + new Thread(new Runnable() + { + public void run() + { + while (worker != null && worker.isAlive() && _started) + { + try + { + Thread.sleep(100 + ((int) Math.random() * 100)); - viewer.setAppletContext("", null, null, ""); + } catch (Exception e) + { + } - viewer.setJmolStatusListener(this); + } + // and call ourselves again. + addStructure(pdbentry, seq, chains, b, alignFrame); + } + }).start(); + return; + } + } + // otherwise, start adding the structure. + jmb.addSequenceAndChain(new PDBEntry[] + { pdbentry }, new SequenceI[][] + { seq }, new String[][] + { chains }); + addingStructures = true; + _started = false; + alignAddedStructures = b; + progressBar = alignFrame; // visual indication happens on caller frame. + (worker = new Thread(this)).start(); + return; + } - jmolpopup = JmolPopup.newJmolPopup(viewer); + private Vector getJmolsFor(AlignmentPanel ap2) + { + Vector otherJmols = new Vector(); + // Now this AppJmol is mapped to new sequences. We must add them to + // the exisiting array + JInternalFrame[] frames = Desktop.instance.getAllFrames(); - viewer.evalStringQuiet(command); + for (int i = 0; i < frames.length; i++) + { + if (frames[i] instanceof AppJmol) + { + AppJmol topJmol = ((AppJmol) frames[i]); + if (topJmol.isLinkedWith(ap2)) + { + otherJmols.addElement(topJmol); + } + } + } + return otherJmols; } + 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(true, "Jmol", true); + if (command==null) + { + command=""; + } + jmb.evalStateCommand(command); + jmb.setFinishedInit(true); + } void setChainMenuItems(Vector chains) { chainMenu.removeAll(); - + if (chains == null) + { + return; + } JMenuItem menuItem = new JMenuItem("All"); menuItem.addActionListener(new ActionListener() + { + public void actionPerformed(ActionEvent evt) + { + allChainsSelected = true; + for (int i = 0; i < chainMenu.getItemCount(); i++) { - public void actionPerformed(ActionEvent evt) - { - allChainsSelected = true; - for(int i=0; i 0) - cmd.setLength(cmd.length() - 4); - - viewer.evalStringQuiet("select *;restrict " - +cmd+";cartoon;center "+cmd); + jmb.centerViewer(toshow); } 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()); + jmb.closeViewer(); + ap = 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; } + /** + * state flag for PDB retrieval thread + */ + private boolean _started = false; + public void run() { + _started = true; + String pdbid = ""; + // todo - record which pdbids were successfuly imported. + StringBuffer errormsgs = new StringBuffer(), files = new StringBuffer(); 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) + String[] curfiles = jmb.getPdbFile(); // files currently in viewer + // TODO: replace with reference fetching/transfer code (validate PDBentry + // as a DBRef?) + jalview.ws.dbsources.Pdb pdbclient = new jalview.ws.dbsources.Pdb(); + for (int pi = 0; pi < jmb.pdbentry.length; pi++) + { + String file = jmb.pdbentry[pi].getFile(); + if (file == null) + { + // retrieve the pdb and store it locally + AlignmentI pdbseq = null; + pdbid = jmb.pdbentry[pi].getId(); + long hdl = pdbid.hashCode() - System.currentTimeMillis(); + if (progressBar != null) + { + progressBar.setProgressBar("Fetching PDB " + pdbid, hdl); + } + try + { + pdbseq = pdbclient.getSequenceRecords(pdbid = jmb.pdbentry[pi] + .getId()); + } catch (OutOfMemoryError oomerror) + { + new OOMWarning("Retrieving PDB id " + pdbid, oomerror); + } catch (Exception ex) + { + ex.printStackTrace(); + errormsgs.append("'" + pdbid + "'"); + } + if (progressBar != null) + { + progressBar.setProgressBar("Finished.", hdl); + } + if (pdbseq != null) + { + // just transfer the file name from the first sequence's first + // PDBEntry + jmb.pdbentry[pi].setFile(file = ((PDBEntry) pdbseq + .getSequenceAt(0).getPDBId().elementAt(0)).getFile()); + files.append(" \"" + file + "\""); + } + else + { + errormsgs.append("'" + pdbid + "' "); + } + } + else + { + if (curfiles != null && curfiles.length > 0) + { + addingStructures = true; // already files loaded. + for (int c = 0; c < curfiles.length; c++) + { + if (curfiles[c].equals(file)) + { + file = null; + break; + } + } + } + if (file != null) + { + files.append(" \"" + file + "\""); + } + } + } + } catch (OutOfMemoryError oomerror) + { + new OOMWarning("Retrieving PDB files: " + pdbid, oomerror); + } catch (Exception ex) { ex.printStackTrace(); + errormsgs.append("When retrieving pdbfiles : current was: '" + pdbid + + "'"); } + if (errormsgs.length() > 0) + { + + JOptionPane.showInternalMessageDialog(Desktop.desktop, + "The following pdb entries could not be retrieved from the PDB:\n" + + errormsgs.toString() + + "\nPlease try downloading them manually.", + "Couldn't load file", JOptionPane.ERROR_MESSAGE); + + } + long lastnotify = jmb.getLoadNotifiesHandled(); + if (files.length() > 0) + { + if (!addingStructures) + { + + try + { + initJmol("load FILES " + files.toString()); + } catch (OutOfMemoryError oomerror) + { + new OOMWarning("When trying to open the Jmol viewer!", oomerror); + Cache.log.debug("File locations are " + files); + } catch (Exception ex) + { + Cache.log.error("Couldn't open Jmol viewer!", ex); + } + } + else + { + StringBuffer cmd = new StringBuffer(); + cmd.append("loadingJalviewdata=true\nload APPEND "); + cmd.append(files.toString()); + cmd.append("\nloadingJalviewdata=null"); + final String command = cmd.toString(); + cmd = null; + 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 " + files); + } catch (Exception ex) + { + Cache.log.error("Couldn't add files to Jmol viewer!", ex); + } + } + + // need to wait around until script has finished + while (addingStructures ? lastnotify >= jmb.getLoadNotifiesHandled() + : (jmb.isFinishedInit() && jmb.getPdbFile().length!=jmb.pdbentry.length)) + { + try + { + Cache.log.debug("Waiting around for jmb notify."); + Thread.sleep(35); + } catch (Exception e) + { + } + } + // refresh the sequence colours for the new structure(s) + for (AlignmentPanel ap : _colourwith) + { + jmb.updateColours(ap); + } + // do superposition if asked to + if (alignAddedStructures) + { + javax.swing.SwingUtilities.invokeLater(new Runnable() + { + public void run() + { + alignStructs_withAllAlignPanels(); + // jmb.superposeStructures(ap.av.getAlignment(), -1, null); + } + }); + alignAddedStructures = false; + } + addingStructures = false; + + } + _started = false; + worker = null; } public void pdbFile_actionPerformed(ActionEvent actionEvent) { JalviewFileChooser chooser = new JalviewFileChooser( - jalview.bin.Cache.getProperty( - "LAST_DIRECTORY")); + jalview.bin.Cache.getProperty("LAST_DIRECTORY")); chooser.setFileView(new JalviewFileView()); chooser.setDialogTitle("Save PDB File"); @@ -323,23 +879,22 @@ public synchronized void addSequence(SequenceI [] seq) { try { - BufferedReader in = new BufferedReader(new FileReader(pdbentry.getFile())); + // TODO: cope with multiple PDB files in view + BufferedReader in = new BufferedReader(new FileReader( + jmb.getPdbFile()[0])); File outFile = chooser.getSelectedFile(); PrintWriter out = new PrintWriter(new FileOutputStream(outFile)); String data; - while ( (data = in.readLine()) != null) + while ((data = in.readLine()) != null) { - if ( - ! (data.indexOf("
") > -1 || data.indexOf("
") > -1) - ) + if (!(data.indexOf("
") > -1 || data.indexOf("
") > -1)) { out.println(data); } } out.close(); - } - catch (Exception ex) + } catch (Exception ex) { ex.printStackTrace(); } @@ -349,18 +904,31 @@ public synchronized void addSequence(SequenceI [] seq) 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()) - ); + try + { + for (int pdbe = 0; pdbe < jmb.pdbentry.length; pdbe++) + { + cap.appendText(jmb.printMapping( + jmb.pdbentry[pdbe].getFile())); + cap.appendText("\n"); + } + } catch (OutOfMemoryError e) + { + new OOMWarning( + "composing sequence-structure alignments for display in text box.", + e); + cap.dispose(); + return; + } + jalview.gui.Desktop.addInternalFrame(cap, "PDB - Sequence Mapping", + 550, 600); } /** * DOCUMENT ME! - * - * @param e DOCUMENT ME! + * + * @param e + * DOCUMENT ME! */ public void eps_actionPerformed(ActionEvent e) { @@ -369,8 +937,9 @@ public synchronized void addSequence(SequenceI [] seq) /** * DOCUMENT ME! - * - * @param e DOCUMENT ME! + * + * @param e + * DOCUMENT ME! */ public void png_actionPerformed(ActionEvent e) { @@ -386,570 +955,382 @@ public synchronized void addSequence(SequenceI [] seq) 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); + 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()); + 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); + jmb.viewer.renderScreenImage(im.getGraphics(), rect.getSize(), rect); im.writeImage(); } } - - + public void jmolColour_actionPerformed(ActionEvent actionEvent) + { + if (jmolColour.isSelected()) { + // disable automatic sequence colouring. + jmb.setColourBySequence(false); + } + } public void seqColour_actionPerformed(ActionEvent actionEvent) { - colourBySequence = seqColour.isSelected(); - colourBySequence(ap.alignFrame.alignPanel); + jmb.setColourBySequence(seqColour.isSelected()); + if (_colourwith == null) + { + _colourwith = new Vector(); + } + if (jmb.isColourBySequence()) + { + if (!jmb.isLoadingFromArchive()) + { + if (_colourwith.size()==0 && ap!=null) { + // Make the currently displayed alignment panel the associated view + _colourwith.add(ap.alignFrame.alignPanel); + } + } + // Set the colour using the current view for the associated alignframe + for (AlignmentPanel ap : _colourwith) + { + jmb.colourBySequence(ap.av.showSequenceFeatures, ap); + } + } } public void chainColour_actionPerformed(ActionEvent actionEvent) { - colourBySequence = false; - seqColour.setSelected(false); - viewer.evalStringQuiet("select *;color chain"); + chainColour.setSelected(true); + jmb.colourByChain(); } 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"); + chargeColour.setSelected(true); + jmb.colourByCharge(); } public void zappoColour_actionPerformed(ActionEvent actionEvent) { - setJalviewColourScheme(new ZappoColourScheme()); + zappoColour.setSelected(true); + jmb.setJalviewColourScheme(new ZappoColourScheme()); } public void taylorColour_actionPerformed(ActionEvent actionEvent) { - setJalviewColourScheme(new TaylorColourScheme()); + taylorColour.setSelected(true); + jmb.setJalviewColourScheme(new TaylorColourScheme()); } public void hydroColour_actionPerformed(ActionEvent actionEvent) { - setJalviewColourScheme(new HydrophobicColourScheme()); + hydroColour.setSelected(true); + jmb.setJalviewColourScheme(new HydrophobicColourScheme()); } public void helixColour_actionPerformed(ActionEvent actionEvent) { - setJalviewColourScheme(new HelixColourScheme()); + helixColour.setSelected(true); + jmb.setJalviewColourScheme(new HelixColourScheme()); } public void strandColour_actionPerformed(ActionEvent actionEvent) { - setJalviewColourScheme(new StrandColourScheme()); + strandColour.setSelected(true); + jmb.setJalviewColourScheme(new StrandColourScheme()); } public void turnColour_actionPerformed(ActionEvent actionEvent) { - setJalviewColourScheme(new TurnColourScheme()); + turnColour.setSelected(true); + jmb.setJalviewColourScheme(new TurnColourScheme()); } public void buriedColour_actionPerformed(ActionEvent actionEvent) { - setJalviewColourScheme(new BuriedColourScheme()); + buriedColour.setSelected(true); + jmb.setJalviewColourScheme(new BuriedColourScheme()); } - - public void setJalviewColourScheme(ColourSchemeI cs) + + public void purinePyrimidineColour_actionPerformed(ActionEvent actionEvent) { - 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()); + setJalviewColourScheme(new PurinePyrimidineColourScheme()); } - + public void userColour_actionPerformed(ActionEvent actionEvent) { + userColour.setSelected(true); new UserDefinedColours(this, null); } public void backGround_actionPerformed(ActionEvent actionEvent) { java.awt.Color col = JColorChooser.showDialog(this, - "Select Background Colour", - null); - + "Select Background Colour", null); if (col != null) { - viewer.evalStringQuiet("background [" - + col.getRed() + "," - + col.getGreen() + "," - + col.getBlue() + "];"); + jmb.setBackgroundColour(col); } } - 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 + try { - chainId = " "; - } - - if (lastMessage == null || !lastMessage.equals(strInfo)) + jalview.util.BrowserLauncher + .openURL("http://jmol.sourceforge.net/docs/JmolUserGuide/"); + } catch (Exception ex) { - 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) + public void showConsole(boolean showConsole) { - if (!pdbfile.equals(pdbentry.getFile())) - return; - if (resetLastRes.length() > 0) + if (showConsole) { - viewer.evalStringQuiet(resetLastRes.toString()); - } - - eval.setLength(0); - eval.append("select " + pdbResNum); - - resetLastRes.setLength(0); - resetLastRes.append("select " + pdbResNum); + 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(); + } - if (!chain.equals(" ")) - { - eval.append(":" + chain); - resetLastRes.append(":" + chain); } + else + { + if (splitPane != null) + { + splitPane.setVisible(false); + } - 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; + splitPane = null; - return new Color(viewer.getAtomArgb(atomIndex)); - } + this.getContentPane().add(renderPanel, BorderLayout.CENTER); + } - public void updateColours(Object source) - { - colourBySequence( (AlignmentPanel) source); + validate(); } - -//End StructureListener -//////////////////////////// - - String lastCommand; - FeatureRenderer fr=null; - public void colourBySequence(AlignmentPanel sourceap) + class RenderPanel extends JPanel { - 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); + final Dimension currentSize = new Dimension(); - boolean showFeatures = false; + final Rectangle rectClip = new Rectangle(); - if (ap.av.showSequenceFeatures) + public void paintComponent(Graphics g) { - showFeatures = true; - if (fr == null) - { - fr = new jalview.gui.FeatureRenderer(ap); - } - - fr.transferSettings(ap.seqPanel.seqCanvas.getFeatureRenderer()); - } - - StringBuffer command = new StringBuffer(); + getSize(currentSize); + g.getClipBounds(rectClip); - int lastPos = -1; - for (int s = 0; s < sequence.length; s++) - { - for (int m = 0; m < mapping.length; m++) + if (jmb.fileLoadingError != null) { - if (mapping[m].getSequence() == sequence[s] - && ap.av.alignment.findIndex(sequence[s])>-1) + 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...", 20, currentSize.height / 2); + StringBuffer sb = new StringBuffer(); + int lines = 0; + for (int e = 0; e < jmb.pdbentry.length; e++) { - for (int r = 0; r < sequence[s].getLength(); r++) + sb.append(jmb.pdbentry[e].getId()); + if (e < jmb.pdbentry.length - 1) { - 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() + "]"); + sb.append(","); + } + if (e == jmb.pdbentry.length - 1 || sb.length() > 20) + { + lines++; + g.drawString(sb.toString(), 20, currentSize.height / 2 - lines + * g.getFontMetrics().getHeight()); } - break; } } + 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("Retrieving PDB data....", 20, currentSize.height / 2); + } + else + { + jmb.viewer.renderScreenImage(g, currentSize, rectClip); + } } + } - if (lastCommand == null || !lastCommand.equals(command.toString())) + String viewId = null; + + public String getViewId() + { + if (viewId == null) { - viewer.evalStringQuiet(command.toString()); + viewId = System.currentTimeMillis() + "." + this.hashCode(); } - lastCommand = command.toString(); + return viewId; } - StringBuffer condenseCommand(StringBuffer command, int pos) + public void updateTitleAndMenus() { - StringBuffer sb = new StringBuffer(command.substring(0, command.lastIndexOf("select")+7)); - - command.delete(0, sb.length()); - - String start; + if (jmb.fileLoadingError != null && jmb.fileLoadingError.length() > 0) + { + repaint(); + return; + } + setChainMenuItems(jmb.chainNames); - if (command.indexOf("-") > -1) + this.setTitle(jmb.getViewerTitle()); + if (jmb.getPdbFile().length > 1 && jmb.sequence.length > 1) { - start = command.substring(0,command.indexOf("-")); + jmolActionMenu.setVisible(true); } - else + if (!jmb.isLoadingFromArchive()) { - start = command.substring(0, command.indexOf(":")); + seqColour_actionPerformed(null); } - - sb.append(start+"-"+pos+command.substring(command.indexOf(":"))); - - return sb; } - ///////////////////////////////// - //JmolStatusListener - - public String eval(String strEval) + protected void buildJmolActionMenu() { - // System.out.println(strEval); - //"# 'eval' is implemented only for the applet."; - return null; + if (_alignwith == null) + { + _alignwith = new Vector(); + } + if (_alignwith.size() == 0 && ap != null) + { + _alignwith.add(ap); + } + ; + for (Component c : jmolActionMenu.getMenuComponents()) + { + if (c != alignStructs) + { + jmolActionMenu.remove((JMenuItem) c); + } + } + final ItemListener handler; } - public void createImage(String file, String type, int quality) + /* + * (non-Javadoc) + * + * @see + * jalview.jbgui.GStructureViewer#alignStructs_actionPerformed(java.awt.event + * .ActionEvent) + */ + @Override + protected void alignStructs_actionPerformed(ActionEvent actionEvent) { - System.out.println("JMOL CREATE IMAGE"); + alignStructs_withAllAlignPanels(); } - public void setCallbackFunction(String callbackType, - String callbackFunction) - {} - - public void notifyFileLoaded(String fullPathName, String fileName, - String modelName, Object clientFile, - String errorMsg) + private void alignStructs_withAllAlignPanels() { - if(errorMsg!=null) + if (ap == null) { - fileLoadingError = errorMsg; - repaint(); return; } - - fileLoadingError = null; - - if (fileName != null) + ; + if (_alignwith.size() == 0) + { + _alignwith.add(ap); + } + ; + try { + AlignmentI[] als = new Alignment[_alignwith.size()]; + ColumnSelection[] alc = new ColumnSelection[_alignwith.size()]; + int[] alm = new int[_alignwith.size()]; + int a = 0; - //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