X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;f=src%2Fjalview%2Fgui%2FAppJmol.java;h=217d2b1c5f89b5b641e38e5c31120d100b1587f1;hb=ee942237fe5155b25f5419ece71a4084a47e2f41;hp=e274b84d6f79c213ff31be4ea4ea9c9a1c2e44f9;hpb=b32b824388dea3107cd1598d63f8759f00b75e1f;p=jalview.git diff --git a/src/jalview/gui/AppJmol.java b/src/jalview/gui/AppJmol.java index e274b84..217d2b1 100644 --- a/src/jalview/gui/AppJmol.java +++ b/src/jalview/gui/AppJmol.java @@ -1,183 +1,240 @@ /* - * Jalview - A Sequence Alignment Editor and Viewer (Version 2.5) - * Copyright (C) 2010 J Procter, AM Waterhouse, G Barton, M Clamp, S Searle + * 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. - * + * 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 . + * 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.regex.*; -import java.util.*; -import java.awt.*; -import javax.swing.*; -import javax.swing.event.*; -import java.awt.event.*; -import java.io.*; +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 jalview.jbgui.GStructureViewer; -import jalview.api.SequenceStructureBinding; +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.Cache; -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 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; -import org.jmol.api.*; -import org.jmol.adapter.smarter.SmarterJmolAdapter; -import org.jmol.popup.*; -import org.jmol.viewer.JmolConstants; + private static final String SPACE = " "; -public class AppJmol extends GStructureViewer implements Runnable, - SequenceStructureBinding + private static final String QUOTE = "\""; -{ AppJmolBinding jmb; - ScriptWindow scriptWindow; + JPanel scriptWindow; JSplitPane splitPane; RenderPanel renderPanel; - AlignmentPanel ap; - - Vector atomsPicked = new Vector(); - - public AppJmol(String file, String id, SequenceI[] seq, - AlignmentPanel ap, String loadStatus, Rectangle bounds) + /** + * + * @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) { - this(file, id, seq, ap, loadStatus, bounds, null); - } + 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++; + } - public AppJmol(String file, String id, SequenceI[] seq, - AlignmentPanel ap, String loadStatus, Rectangle bounds, - String viewid) - { - PDBEntry pdbentry = new PDBEntry(); - pdbentry.setFile(file); - pdbentry.setId(id); - // / TODO: check if protocol is needed to be set, and if chains are + // TODO: check if protocol is needed to be set, and if chains are // autodiscovered. - jmb = new AppJmolBinding(this, new PDBEntry[] - { pdbentry }, seq, null, null); + jmb = new AppJmolBinding(this, ap.getStructureSelectionManager(), + pdbentrys, seqs, null); jmb.setLoadingFromArchive(true); - this.ap = ap; - this.setBounds(bounds); - jmb.setColourBySequence(false); - seqColour.setSelected(false); - viewId = viewid; - // jalview.gui.Desktop.addInternalFrame(this, "Loading File", - // bounds.width,bounds.height); + 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() { - public void internalFrameClosing(InternalFrameEvent internalFrameEvent) + @Override + public void internalFrameClosing( + InternalFrameEvent internalFrameEvent) { - closeViewer(); + closeViewer(false); } }); - initJmol(loadStatus); // pdbentry, seq, JBPCHECK! - + StringBuilder cmd = new StringBuilder(); + cmd.append("load FILES ").append(QUOTE) + .append(Platform.escapeBackslashes(sessionFile)).append(QUOTE); + initJmol(cmd.toString()); } - public AppJmol(PDBEntry pdbentry, SequenceI[] seq, String[] chains, - AlignmentPanel ap) + @Override + protected void initMenus() { - // //////////////////////////////// - // Is the pdb file already loaded? - String alreadyMapped = StructureSelectionManager - .getStructureSelectionManager().alreadyMappedToFile( - pdbentry.getId()); + super.initMenus(); - if (alreadyMapped != null) - { - int option = JOptionPane - .showInternalConfirmDialog( - Desktop.desktop, - pdbentry.getId() - + " is already displayed." - + "\nDo you want to re-use this viewer ?", - "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); - } + viewerColour + .setText(MessageManager.getString("label.colour_with_jmol")); + viewerColour.setToolTipText(MessageManager + .getString("label.let_jmol_manage_structure_colours")); + } - // Now this AppJmol is mapped to new sequences. We must add them to - // the exisiting array - JInternalFrame[] frames = Desktop.instance.getAllFrames(); + /** + * 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); - for (int i = 0; i < frames.length; i++) - { - if (frames[i] instanceof AppJmol) - { - AppJmol topJmol = ((AppJmol) frames[i]); - // JBPNOTE: this looks like a binding routine, rather than a gui - // routine - for (int pe = 0; pe < topJmol.jmb.pdbentry.length; pe++) - { - if (topJmol.jmb.pdbentry[pe].getFile().equals(alreadyMapped)) - { - topJmol.jmb.addSequence(seq); - break; - } - } - } - } + openNewJmol(ap, alignAddedStructures, new PDBEntry[] { pdbentry }, + new SequenceI[][] + { seq }); + } - return; - } + 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 = new AppJmolBinding(this, new PDBEntry[] - { pdbentry }, seq, null, null); - this.ap = ap; + jmb.setColourBySequence(true); setSize(400, 400); // probably should be a configurable/dynamic default here - - if (pdbentry.getFile() != null) - { - initJmol("load \"" + pdbentry.getFile() + "\""); - } - else - { - Thread worker = new Thread(this); - worker.start(); - } + initMenus(); + addingStructures = false; + worker = new Thread(this); + worker.start(); this.addInternalFrameListener(new InternalFrameAdapter() { - public void internalFrameClosing(InternalFrameEvent internalFrameEvent) + @Override + public void internalFrameClosing( + InternalFrameEvent internalFrameEvent) { - closeViewer(); + 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); @@ -187,335 +244,220 @@ public class AppJmol extends GStructureViewer implements Runnable, this.getContentPane().add(renderPanel, java.awt.BorderLayout.CENTER); jalview.gui.Desktop.addInternalFrame(this, jmb.getViewerTitle(), getBounds().width, getBounds().height); - jmb.allocateViewer(renderPanel, "", null, null, ""); - jmb.newJmolPopup(true, "Jmol", true); - jmb.evalStateCommand(command); - jmb.setFinishedInit(true); - } - - void setChainMenuItems(Vector chains) - { - chainMenu.removeAll(); - if (chains==null) + if (scriptWindow == null) { - return; + BorderLayout bl = new BorderLayout(); + bl.setHgap(0); + bl.setVgap(0); + scriptWindow = new JPanel(bl); + scriptWindow.setVisible(false); } - 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++) + jmb.allocateViewer(renderPanel, true, "", null, null, "", scriptWindow, + null); + // jmb.newJmolPopup("Jmol"); + if (command == null) { - menuItem = new JCheckBoxMenuItem(chains.elementAt(c).toString(), true); - menuItem.addItemListener(new ItemListener() - { - public void itemStateChanged(ItemEvent evt) - { - if (!allChainsSelected) - centerViewer(); - } - }); - - chainMenu.add(menuItem); + command = ""; } + jmb.executeCommand(new StructureCommand(command), false); + jmb.executeCommand(new StructureCommand("set hoverDelay=0.1"), false); + jmb.setFinishedInit(true); } - boolean allChainsSelected = false; - - void centerViewer() + @Override + public void run() { - Vector toshow = new Vector(); - String lbl; - int mlength, p, mnum; - for (int i = 0; i < chainMenu.getItemCount(); i++) + _started = true; + try { - if (chainMenu.getItem(i) instanceof JCheckBoxMenuItem) + List files = jmb.fetchPdbFiles(this); + if (files.size() > 0) { - JCheckBoxMenuItem item = (JCheckBoxMenuItem) chainMenu.getItem(i); - if (item.isSelected()) - { - toshow.addElement(item.getText()); - } + showFilesInViewer(files); } + } finally + { + _started = false; + worker = null; } - jmb.centerViewer(toshow); } - void closeViewer() - { - jmb.closeViewer(); - // TODO: check for memory leaks where instance isn't finalised because jmb - // holds a reference to the window - jmb = null; - } - - public void run() + /** + * 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) { - String pdbid = ""; - // todo - record which pdbids were successfuly imported. - StringBuffer errormsgs = new StringBuffer(), files = new StringBuffer(); - try - { - // 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++) - { - AlignmentI pdbseq; - if ((pdbseq = pdbclient.getSequenceRecords(pdbid = jmb.pdbentry[pi] - .getId())) != null) - { - String file; - // 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 + "' "); - } - } - } catch (OutOfMemoryError oomerror) + long lastnotify = jmb.getLoadNotifiesHandled(); + StringBuilder fileList = new StringBuilder(); + for (String s : files) { - new OOMWarning("Retrieving PDB id " + pdbid, oomerror); - } catch (Exception ex) - { - ex.printStackTrace(); - errormsgs.append("'" + pdbid + "'"); + fileList.append(SPACE).append(QUOTE) + .append(Platform.escapeBackslashes(s)).append(QUOTE); } - if (errormsgs.length() > 0) - { + String filesString = fileList.toString(); - 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); - - } - if (files.length() > 0) + if (!addingStructures) { try { - initJmol("load FILES " + files.toString()); + initJmol("load FILES " + filesString); } catch (OutOfMemoryError oomerror) { new OOMWarning("When trying to open the Jmol viewer!", oomerror); - Cache.log.debug("File locations are " + files); + Cache.log.debug("File locations are " + filesString); } catch (Exception ex) { Cache.log.error("Couldn't open Jmol viewer!", ex); + ex.printStackTrace(); + return; } } - } - - 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"); + 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(); - int value = chooser.showSaveDialog(this); + try + { + jmb.executeCommand(command, false); + } catch (OutOfMemoryError oomerror) + { + new OOMWarning("When trying to add structures to the Jmol viewer!", + oomerror); + Cache.log.debug("File locations are " + filesString); + return; + } catch (Exception ex) + { + Cache.log.error("Couldn't add files to Jmol viewer!", ex); + ex.printStackTrace(); + return; + } + } - if (value == JalviewFileChooser.APPROVE_OPTION) + // 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 { - // TODO: cope with multiple PDB files in view - BufferedReader in = new BufferedReader(new FileReader(jmb.getPdbFile()[0])); - File outFile = chooser.getSelectedFile(); + Cache.log.debug("Waiting around for jmb notify."); + waitTotal += waitFor; - 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) + // Thread.sleep() throws an exception in JS + Thread.sleep(waitFor); + } catch (Exception e) { - ex.printStackTrace(); + } + 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; } } - } - public void viewMapping_actionPerformed(ActionEvent actionEvent) - { - jalview.gui.CutAndPasteTransfer cap = new jalview.gui.CutAndPasteTransfer(); - jalview.gui.Desktop.addInternalFrame(cap, "PDB - Sequence Mapping", - 550, 600); - for (int pdbe = 0; pdbe20) + if (e == jmb.getPdbCount() - 1 || sb.length() > 20) { lines++; - g.drawString(sb.toString(), 20, currentSize.height/2 - lines*g.getFontMetrics().getHeight()); + 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 - 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); + jmb.jmolViewer.renderScreenImage(g, currentSize.width, + currentSize.height); } } } - String viewId = null; - - public String getViewId() + @Override + public AAStructureBindingModel getBinding() { - if (viewId == null) - { - viewId = System.currentTimeMillis() + "." + this.hashCode(); - } - return viewId; + return this.jmb; } - public void updateTitleAndMenus() - { - if (jmb.fileLoadingError != null && jmb.fileLoadingError.length() > 0) - { - repaint(); - return; - } - setChainMenuItems(jmb.chainNames); - jmb.colourBySequence(ap.av.getShowSequenceFeatures(), ap.av.alignment); - this.setTitle(jmb.getViewerTitle()); + @Override + public ViewerType getViewerType() + { + return ViewerType.JMOL; } - public void setJalviewColourScheme(ColourSchemeI ucs) + @Override + protected String getViewerName() { - jmb.setJalviewColourScheme(ucs); - + return "Jmol"; } - }