From dab644c4ae04775fe1f3ada5bba855a9df587b30 Mon Sep 17 00:00:00 2001 From: amwaterhouse Date: Fri, 4 May 2007 13:30:58 +0000 Subject: [PATCH] Renamed to AppJmol --- src/jalview/gui/AppJMol.java | 945 ------------------------------------------ 1 file changed, 945 deletions(-) delete mode 100644 src/jalview/gui/AppJMol.java diff --git a/src/jalview/gui/AppJMol.java b/src/jalview/gui/AppJMol.java deleted file mode 100644 index d8ef11a..0000000 --- a/src/jalview/gui/AppJMol.java +++ /dev/null @@ -1,945 +0,0 @@ -/* - * 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) - { - 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(";color gold;wireframe 100"); - - Color col = new Color(viewer.getAtomArgb(atomIndex)); - - resetLastRes.append(";color[" - + col.getRed() + "," - + col.getGreen() + "," - + col.getBlue() + "];wireframe 0"); - - 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 ap) - { - - if(ap.alignFrame.getCurrentView()!=ap.av) - { - System.out.println("RETURN"); - return; - } - - 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.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