X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;f=src%2Fjalview%2Fext%2Fjmol%2FJalviewJmolBinding.java;h=58325fdc7791302b2c3bdfc38db3b94aed86e0a7;hb=17e77c3f2949a0729322b4a8d907f3f34b6a9914;hp=8831bd67403d90b022785a9b372b94accf741cb1;hpb=4fe775d619d3587a4037a79a67b7391a82b8a130;p=jalview.git diff --git a/src/jalview/ext/jmol/JalviewJmolBinding.java b/src/jalview/ext/jmol/JalviewJmolBinding.java index 8831bd6..58325fd 100644 --- a/src/jalview/ext/jmol/JalviewJmolBinding.java +++ b/src/jalview/ext/jmol/JalviewJmolBinding.java @@ -1,100 +1,91 @@ /* - * 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 2.9) + * Copyright (C) 2015 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.ext.jmol; +import jalview.api.AlignmentViewPanel; +import jalview.api.FeatureRenderer; +import jalview.api.SequenceRenderer; +import jalview.datamodel.AlignmentI; +import jalview.datamodel.ColumnSelection; +import jalview.datamodel.PDBEntry; +import jalview.datamodel.SequenceI; +import jalview.io.AppletFormatAdapter; +import jalview.schemes.ColourSchemeI; +import jalview.schemes.ResidueProperties; +import jalview.structure.AtomSpec; +import jalview.structure.StructureMappingcommandSet; +import jalview.structure.StructureSelectionManager; +import jalview.structures.models.AAStructureBindingModel; + +import java.awt.Color; +import java.awt.Container; +import java.awt.event.ComponentEvent; +import java.awt.event.ComponentListener; import java.io.File; import java.net.URL; -import java.util.*; -import java.applet.Applet; -import java.awt.*; -import java.awt.event.*; +import java.security.AccessControlException; +import java.util.Hashtable; +import java.util.List; +import java.util.Map; +import java.util.Vector; -import jalview.api.FeatureRenderer; -import jalview.api.SequenceRenderer; -import jalview.api.SequenceStructureBinding; -import jalview.datamodel.*; -import jalview.structure.*; -import jalview.io.*; +import javajs.awt.Dimension; -import org.jmol.api.*; import org.jmol.adapter.smarter.SmarterJmolAdapter; - -import org.jmol.popup.*; -import org.jmol.viewer.JmolConstants; - -import jalview.schemes.*; - -public abstract class JalviewJmolBinding implements StructureListener, - JmolStatusListener, SequenceStructureBinding, JmolSelectionListener - +import org.jmol.api.JmolAppConsoleInterface; +import org.jmol.api.JmolSelectionListener; +import org.jmol.api.JmolStatusListener; +import org.jmol.api.JmolViewer; +import org.jmol.c.CBK; +import org.jmol.script.T; +import org.jmol.viewer.JC; +import org.jmol.viewer.Viewer; + +public abstract class JalviewJmolBinding extends AAStructureBindingModel + implements JmolStatusListener, JmolSelectionListener, + ComponentListener { - /** - * set if Jmol state is being restored from some source - instructs binding - * not to apply default display style when structure set is updated for first - * time. - */ - private boolean loadingFromArchive = false; - - /** - * state flag used to check if the Jmol viewer's paint method can be called - */ - private boolean finishedInit = false; - - public boolean isFinishedInit() - { - return finishedInit; - } - - public void setFinishedInit(boolean finishedInit) - { - this.finishedInit = finishedInit; - } - boolean allChainsSelected = false; - /** + /* * when true, try to search the associated datamodel for sequences that are * associated with any unknown structures in the Jmol view. */ private boolean associateNewStructs = false; - Vector atomsPicked = new Vector(); - - public Vector chainNames; - - /** - * array of target chains for seuqences - tied to pdbentry and sequence[] - */ - protected String[][] chains; + Vector atomsPicked = new Vector(); - boolean colourBySequence = true; + public Vector chainNames; - StringBuffer eval = new StringBuffer(); + Hashtable chainFile; public String fileLoadingError; - /** + /* * the default or current model displayed if the model cannot be identified * from the selection message */ int frameNo = 0; - protected JmolPopup jmolpopup; + // protected JmolGenericPopup jmolpopup; // not used - remove? String lastCommand; @@ -107,35 +98,15 @@ public abstract class JalviewJmolBinding implements StructureListener, */ String[] modelFileNames = null; - public PDBEntry[] pdbentry; - - /** - * datasource protocol for access to PDBEntry - */ - String protocol = null; - StringBuffer resetLastRes = new StringBuffer(); - /** - * sequences mapped to each pdbentry - */ - public SequenceI[][] sequence; - - StructureSelectionManager ssm; - - public JmolViewer viewer; + public Viewer viewer; - public JalviewJmolBinding(PDBEntry[] pdbentry, SequenceI[][] sequenceIs, - String[][] chains, String protocol) + public JalviewJmolBinding(StructureSelectionManager ssm, + PDBEntry[] pdbentry, SequenceI[][] sequenceIs, String[][] chains, + String protocol) { - this.sequence = sequenceIs; - this.chains = chains; - this.pdbentry = pdbentry; - this.protocol = protocol; - if (chains == null) - { - this.chains = new String[pdbentry.length][]; - } + super(ssm, pdbentry, sequenceIs, chains, protocol); /* * viewer = JmolViewer.allocateViewer(renderPanel, new SmarterJmolAdapter(), * "jalviewJmol", ap.av.applet .getDocumentBase(), @@ -145,9 +116,12 @@ public abstract class JalviewJmolBinding implements StructureListener, */ } - public JalviewJmolBinding(JmolViewer viewer2) + public JalviewJmolBinding(StructureSelectionManager ssm, + SequenceI[][] seqs, Viewer theViewer) { - viewer = viewer2; + super(ssm, seqs); + + viewer = theViewer; viewer.setJmolStatusListener(this); viewer.addSelectionListener(this); } @@ -160,28 +134,7 @@ public abstract class JalviewJmolBinding implements StructureListener, */ public String getViewerTitle() { - if (sequence == null || pdbentry == null || sequence.length < 1 - || pdbentry.length < 1) - { - return ("Jalview Jmol Window"); - } - StringBuffer title = new StringBuffer(sequence[0][0].getName() + ":" - + pdbentry[0].getId()); - - if (pdbentry[0].getProperty() != null) - { - if (pdbentry[0].getProperty().get("method") != null) - { - title.append(" Method: "); - title.append(pdbentry[0].getProperty().get("method")); - } - if (pdbentry[0].getProperty().get("chains") != null) - { - title.append(" Chain:"); - title.append(pdbentry[0].getProperty().get("chains")); - } - } - return title.toString(); + return getViewerTitle("Jmol", true); } /** @@ -191,44 +144,48 @@ public abstract class JalviewJmolBinding implements StructureListener, * @param chainList * list of chains to make visible */ - public void centerViewer(Vector chainList) + public void centerViewer(Vector chainList) { - StringBuffer cmd = new StringBuffer(); - String lbl; + StringBuilder cmd = new StringBuilder(128); int mlength, p; - for (int i = 0, iSize = chainList.size(); i < iSize; i++) + for (String lbl : chainList) { mlength = 0; - lbl = (String) chainList.elementAt(i); do { p = mlength; mlength = lbl.indexOf(":", p); } while (p < mlength && mlength < (lbl.length() - 2)); + // TODO: lookup each pdb id and recover proper model number for it. cmd.append(":" + lbl.substring(mlength + 1) + " /" - + getModelNum(lbl.substring(0, mlength)) + " or "); + + (1 + getModelNum(chainFile.get(lbl))) + " or "); } if (cmd.length() > 0) + { cmd.setLength(cmd.length() - 4); + } evalStateCommand("select *;restrict " + cmd + ";cartoon;center " + cmd); } public void closeViewer() { - viewer.setModeMouse(org.jmol.viewer.JmolConstants.MOUSE_NONE); + viewer.acm.setModeMouse(JC.MOUSE_NONE); // remove listeners for all structures in viewer - StructureSelectionManager.getStructureSelectionManager() - .removeStructureViewerListener(this, this.getPdbFile()); + getSsm().removeStructureViewerListener(this, this.getPdbFile()); // and shut down jmol viewer.evalStringQuiet("zap"); viewer.setJmolStatusListener(null); lastCommand = null; viewer = null; + releaseUIResources(); } public void colourByChain() { colourBySequence = false; + // TODO: colour by chain should colour each chain distinctly across all + // visible models + // TODO: http://issues.jalview.org/browse/JAL-628 evalStateCommand("select *;color chain"); } @@ -264,194 +221,258 @@ public abstract class JalviewJmolBinding implements StructureListener, /** * superpose the structures associated with sequences in the alignment * according to their corresponding positions. ded) + * * @param refStructure * - select which pdb file to use as reference (default is -1 - the * first structure in the alignment) - * @param hiddenCols TODO + * @param hiddenCols + * TODO */ - public void superposeStructures(AlignmentI alignment, int refStructure, ColumnSelection hiddenCols) + public void superposeStructures(AlignmentI alignment, int refStructure, + ColumnSelection hiddenCols) { + superposeStructures(new AlignmentI[] { alignment }, + new int[] { refStructure }, + new ColumnSelection[] { hiddenCols }); + } + + /** + * Construct and send a command to align structures against a reference + * structure, based on one or more sequence alignments + * + * @param _alignment + * an array of alignments to process + * @param _refStructure + * an array of corresponding reference structures (index into pdb + * file array); if a negative value is passed, the first PDB file + * mapped to an alignment sequence is used as the reference for + * superposition + * @param _hiddenCols + * an array of corresponding hidden columns for each alignment + */ + public void superposeStructures(AlignmentI[] _alignment, + int[] _refStructure, ColumnSelection[] _hiddenCols) + { + while (viewer.isScriptExecuting()) + { + try + { + Thread.sleep(10); + } catch (InterruptedException i) + { + } + ; + } String[] files = getPdbFile(); - if (refStructure>=files.length) + if (!waitForFileLoad(files)) { - System.err.println("Invalid reference structure value "+refStructure); - refStructure= -1; + return; } - if (refStructure<-1) + + StringBuilder selectioncom = new StringBuilder(256); + // In principle - nSeconds specifies the speed of animation for each + // superposition - but is seems to behave weirdly, so we don't specify it. + String nSeconds = " "; + if (files.length > 10) { - refStructure=-1; + nSeconds = " 0.005 "; } - StringBuffer command = new StringBuffer(), selectioncom = new StringBuffer(); - - boolean matched[] = new boolean[alignment.getWidth()]; - for (int m = 0; m < matched.length; m++) + else { - - matched[m] = (hiddenCols!=null) ? hiddenCols.isVisible(m) : true; + nSeconds = " " + (2.0 / files.length) + " "; + // if (nSeconds).substring(0,5)+" "; } - - int commonrpositions[][] = new int[files.length][alignment.getWidth()]; - String isel[] = new String[files.length]; - // reference structure - all others are superposed in it - String[] targetC = new String[files.length]; - for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++) + // see JAL-1345 - should really automatically turn off the animation for + // large numbers of structures, but Jmol doesn't seem to allow that. + // nSeconds = " "; + // union of all aligned positions are collected together. + for (int a = 0; a < _alignment.length; a++) { - StructureMapping[] mapping = ssm.getMapping(files[pdbfnum]); + int refStructure = _refStructure[a]; + AlignmentI alignment = _alignment[a]; + ColumnSelection hiddenCols = _hiddenCols[a]; + if (a > 0 + && selectioncom.length() > 0 + && !selectioncom.substring(selectioncom.length() - 1).equals( + "|")) + { + selectioncom.append("|"); + } + // process this alignment + if (refStructure >= files.length) + { + System.err.println("Invalid reference structure value " + + refStructure); + refStructure = -1; + } - if (mapping == null || mapping.length < 1) - continue; + /* + * 'matched' array will hold 'true' for visible alignment columns where + * all sequences have a residue with a mapping to the PDB structure + */ + boolean matched[] = new boolean[alignment.getWidth()]; + for (int m = 0; m < matched.length; m++) + { + matched[m] = (hiddenCols != null) ? hiddenCols.isVisible(m) : true; + } - int lastPos = -1; - for (int s = 0; s < sequence[pdbfnum].length; s++) + SuperposeData[] structures = new SuperposeData[files.length]; + for (int f = 0; f < files.length; f++) { - for (int sp, m = 0; m < mapping.length; m++) - { - if (mapping[m].getSequence() == sequence[pdbfnum][s] - && (sp = alignment.findIndex(sequence[pdbfnum][s])) > -1) - { - if (refStructure == -1) - { - refStructure = pdbfnum; - } - SequenceI asp = alignment.getSequenceAt(sp); - for (int r = 0; r < matched.length; r++) - { - if (!matched[r]) - { - continue; - } - matched[r] = false; // assume this is not a good site - if (r >= asp.getLength()) - { - continue; - } + structures[f] = new SuperposeData(alignment.getWidth()); + } - if (jalview.util.Comparison.isGap(asp.getCharAt(r))) - { - // no mapping to gaps in sequence - continue; - } - int t = asp.findPosition(r); // sequence position - int apos = mapping[m].getAtomNum(t); - int pos = mapping[m].getPDBResNum(t); + /* + * Calculate the superposable alignment columns ('matched'), and the + * corresponding structure residue positions (structures.pdbResNo) + */ + int candidateRefStructure = findSuperposableResidues(alignment, + matched, structures); + if (refStructure < 0) + { + /* + * If no reference structure was specified, pick the first one that has + * a mapping in the alignment + */ + refStructure = candidateRefStructure; + } - if (pos < 1 || pos == lastPos) - { - // can't align unmapped sequence - continue; - } - matched[r] = true; // this is a good ite - lastPos = pos; - // just record this residue position - commonrpositions[pdbfnum][r] = pos; - } - // create model selection suffix - isel[pdbfnum] = "/" + (pdbfnum + 1) + ".1"; - if (mapping[m].getChain() == null - || mapping[m].getChain().trim().length() == 0) - { - targetC[pdbfnum] = ""; - } - else - { - targetC[pdbfnum] = ":" + mapping[m].getChain(); - } - // move on to next pdb file - s = sequence[pdbfnum].length; - break; - } + String[] selcom = new String[files.length]; + int nmatched = 0; + for (boolean b : matched) + { + if (b) + { + nmatched++; } } - } - StringBuffer selcom[] = new StringBuffer[files.length]; - // generate select statements to select regions to superimpose structures - { - for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++) + if (nmatched < 4) + { + // TODO: bail out here because superposition illdefined? + } + + /* + * generate select statements to select regions to superimpose structures + */ { - String chainCd = targetC[pdbfnum]; - int lpos = -1; - boolean run = false; - StringBuffer molsel = (selcom[pdbfnum] = new StringBuffer()); - molsel.append("{"); - for (int r = 0; r < matched.length; r++) + for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++) { - if (matched[r]) + String chainCd = ":" + structures[pdbfnum].chain; + int lpos = -1; + boolean run = false; + StringBuilder molsel = new StringBuilder(); + molsel.append("{"); + for (int r = 0; r < matched.length; r++) { - - if (lpos != commonrpositions[pdbfnum][r] - 1) + if (matched[r]) { - // discontinuity - if (lpos != -1) + int pdbResNo = structures[pdbfnum].pdbResNo[r]; + if (lpos != pdbResNo - 1) { - molsel.append(lpos); - molsel.append(chainCd); - // molsel.append("} {"); - molsel.append("|"); + // discontinuity + if (lpos != -1) + { + molsel.append(lpos); + molsel.append(chainCd); + molsel.append("|"); + } + run = false; } - } - else - { - // continuous run - and lpos >-1 - if (!run) + else { - // at the beginning, so add dash - molsel.append(lpos); - molsel.append("-"); + // continuous run - and lpos >-1 + if (!run) + { + // at the beginning, so add dash + molsel.append(lpos); + molsel.append("-"); + } + run = true; } - run = true; + lpos = pdbResNo; } - lpos = commonrpositions[pdbfnum][r]; - // molsel.append(lpos); + } + /* + * add final selection phrase + */ + if (lpos != -1) + { + molsel.append(lpos); + molsel.append(chainCd); + molsel.append("}"); + } + if (molsel.length() > 1) + { + selcom[pdbfnum] = molsel.toString(); + selectioncom.append("(("); + selectioncom.append(selcom[pdbfnum].substring(1, + selcom[pdbfnum].length() - 1)); + selectioncom.append(" )& "); + selectioncom.append(pdbfnum + 1); + selectioncom.append(".1)"); + if (pdbfnum < files.length - 1) + { + selectioncom.append("|"); + } + } + else + { + selcom[pdbfnum] = null; } } - // add final selection phrase - if (lpos != -1) - { - molsel.append(lpos); - molsel.append(chainCd); - molsel.append("}"); - } - selectioncom.append("(("); - selectioncom.append(molsel.subSequence(1, molsel.length()-1)); - selectioncom.append(" )& "); - selectioncom.append(pdbfnum+1); - selectioncom.append(".1)"); - if (pdbfnum 0) { - continue; + System.out.println("Select regions:\n" + selectioncom.toString()); + evalStateCommand("select *; cartoons off; backbone; select (" + + selectioncom.toString() + "); cartoons; "); + // selcom.append("; ribbons; "); + String cmdString = command.toString(); + System.out.println("Superimpose command(s):\n" + cmdString); + + evalStateCommand(cmdString); } - command.append("compare "); - command.append("{"); - command.append(1 + pdbfnum); - command.append(".1} {"); - command.append(1 + refStructure); - command.append(".1} SUBSET {*.CA | *.P} ATOMS "); - - // form the matched pair strings - String sep = ""; - for (int s = 0; s < 2; s++) + } + if (selectioncom.length() > 0) + {// finally, mark all regions that were superposed. + if (selectioncom.substring(selectioncom.length() - 1).equals("|")) { - command.append(selcom[(s == 0 ? pdbfnum : refStructure)]); + selectioncom.setLength(selectioncom.length() - 1); } - command.append(" ROTATE TRANSLATE;\n"); + System.out.println("Select regions:\n" + selectioncom.toString()); + evalStateCommand("select *; cartoons off; backbone; select (" + + selectioncom.toString() + "); cartoons; "); + // evalStateCommand("select *; backbone; select "+selcom.toString()+"; cartoons; center "+selcom.toString()); } - System.out.println("Select regions:\n" + selectioncom.toString()); - evalStateCommand("select *; cartoons off; backbone; select ("+selectioncom.toString()+"); cartoons; "); - // selcom.append("; ribbons; "); - System.out.println("Superimpose command(s):\n" + command.toString()); - - evalStateCommand(command.toString()); - - // evalStateCommand("select *; backbone; select "+selcom.toString()+"; cartoons; center "+selcom.toString()); } public void evalStateCommand(String command) @@ -470,121 +491,60 @@ public abstract class JalviewJmolBinding implements StructureListener, * using the getFeatureRenderer() and getSequenceRenderer() renderers but only * if colourBySequence is enabled. */ - public void colourBySequence(boolean showFeatures, AlignmentI alignment) + public void colourBySequence(AlignmentViewPanel alignmentv) { - if (!colourBySequence) + boolean showFeatures = alignmentv.getAlignViewport() + .isShowSequenceFeatures(); + if (!colourBySequence || !isLoadingFinished()) + { return; - if (ssm == null) + } + if (getSsm() == null) { return; } String[] files = getPdbFile(); - SequenceRenderer sr = getSequenceRenderer(); + + SequenceRenderer sr = getSequenceRenderer(alignmentv); FeatureRenderer fr = null; if (showFeatures) { - fr = getFeatureRenderer(); + fr = getFeatureRenderer(alignmentv); } + AlignmentI alignment = alignmentv.getAlignment(); - StringBuffer command = new StringBuffer(); - - for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++) + for (jalview.structure.StructureMappingcommandSet cpdbbyseq : getColourBySequenceCommands( + files, sr, fr, alignment)) { - StructureMapping[] mapping = ssm.getMapping(files[pdbfnum]); - - if (mapping == null || mapping.length < 1) - continue; - - int lastPos = -1; - for (int s = 0; s < sequence[pdbfnum].length; s++) + for (String cbyseq : cpdbbyseq.commands) { - for (int sp, m = 0; m < mapping.length; m++) - { - if (mapping[m].getSequence() == sequence[pdbfnum][s] - && (sp = alignment.findIndex(sequence[pdbfnum][s])) > -1) - { - SequenceI asp = 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[pdbfnum][s], r); - - if (showFeatures) - col = fr.findFeatureColour(col, sequence[pdbfnum][s], r); - String newSelcom = (mapping[m].getChain() != " " ? ":" - + mapping[m].getChain() : "") - + "/" - + (pdbfnum + 1) - + ".1" - + ";color[" - + col.getRed() - + "," - + col.getGreen() - + "," - + col.getBlue() + "]"; - if (command.toString().endsWith(newSelcom)) - { - command = condenseCommand(command.toString(), pos); - continue; - } - // TODO: deal with case when buffer is too large for Jmol to parse - // - execute command and flush - - command.append(";select " + pos); - command.append(newSelcom); - } - break; - } - } + executeWhenReady(cbyseq); } } - evalStateCommand(command.toString()); } - public boolean isColourBySequence() + /** + * @param files + * @param sr + * @param fr + * @param alignment + * @return + */ + protected StructureMappingcommandSet[] getColourBySequenceCommands( + String[] files, SequenceRenderer sr, FeatureRenderer fr, + AlignmentI alignment) { - return colourBySequence; + return JmolCommands.getColourBySequenceCommand(getSsm(), files, + getSequence(), sr, fr, alignment); } - public void setColourBySequence(boolean colourBySequence) + /** + * @param command + */ + protected void executeWhenReady(String command) { - this.colourBySequence = colourBySequence; - } - - 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; + evalStateCommand(command); } public void createImage(String file, String type, int quality) @@ -624,18 +584,25 @@ public abstract class JalviewJmolBinding implements StructureListener, String pdbfile) { if (getModelNum(pdbfile) < 0) + { return null; + } // TODO: verify atomIndex is selecting correct model. - return new Color(viewer.getAtomArgb(atomIndex)); + // return new Color(viewer.getAtomArgb(atomIndex)); Jmol 12.2.4 + int colour = viewer.ms.at[atomIndex].atomPropertyInt(T.color); + return new Color(colour); } /** * returns the current featureRenderer that should be used to colour the * structures * + * @param alignment + * * @return */ - public abstract FeatureRenderer getFeatureRenderer(); + public abstract FeatureRenderer getFeatureRenderer( + AlignmentViewPanel alignment); /** * instruct the Jalview binding to update the pdbentries vector if necessary @@ -654,23 +621,80 @@ public abstract class JalviewJmolBinding implements StructureListener, for (int i = 0; i < mfn.length; i++) { if (mfn[i].equalsIgnoreCase(modelFileName)) + { return i; + } } return -1; } + /** + * map between index of model filename returned from getPdbFile and the first + * index of models from this file in the viewer. Note - this is not trimmed - + * use getPdbFile to get number of unique models. + */ + private int _modelFileNameMap[]; + // //////////////////////////////// // /StructureListener - public String[] getPdbFile() + @Override + public synchronized String[] getPdbFile() { + if (viewer == null) + { + return new String[0]; + } if (modelFileNames == null) { - String mset[] = new String[viewer.getModelCount()]; - for (int i = 0; i < mset.length; i++) + String mset[] = new String[viewer.ms.mc]; + _modelFileNameMap = new int[mset.length]; + String m = viewer.ms.getModelFileName(0); + if (m != null) + { + mset[0] = m; + try + { + mset[0] = new File(m).getAbsolutePath(); + } catch (AccessControlException x) + { + // usually not allowed to do this in applet + System.err + .println("jmolBinding: Using local file string from Jmol: " + + m); + } + if (mset[0].indexOf("/file:") != -1) + { + // applet path with docroot - discard as format won't match pdbfile + mset[0] = m; + } + _modelFileNameMap[0] = 0; // filename index for first model is always 0. + } + int j = 1; + for (int i = 1; i < mset.length; i++) { - mset[i] = viewer.getModelFileName(i); + m = viewer.ms.getModelFileName(i); + mset[j] = m; + if (m != null) + { + try + { + mset[j] = new File(m).getAbsolutePath(); + } catch (AccessControlException x) + { + // usually not allowed to do this in applet, so keep raw handle + // System.err.println("jmolBinding: Using local file string from Jmol: "+m); + } + } + _modelFileNameMap[j] = i; // record the model index for the filename + // skip any additional models in the same file (NMR structures) + if ((mset[j] == null ? mset[j] != mset[j - 1] + : (mset[j - 1] == null || !mset[j].equals(mset[j - 1])))) + { + j++; + } } - modelFileNames = mset; + modelFileNames = new String[j]; + System.arraycopy(mset, 0, modelFileNames, 0, j); } return modelFileNames; } @@ -678,7 +702,8 @@ public abstract class JalviewJmolBinding implements StructureListener, /** * map from string to applet */ - public Map getRegistryInfo() + @Override + public Map getRegistryInfo() { // TODO Auto-generated method stub return null; @@ -688,16 +713,36 @@ public abstract class JalviewJmolBinding implements StructureListener, * returns the current sequenceRenderer that should be used to colour the * structures * + * @param alignment + * * @return */ - public abstract SequenceRenderer getSequenceRenderer(); + public abstract SequenceRenderer getSequenceRenderer( + AlignmentViewPanel alignment); // /////////////////////////////// // JmolStatusListener public void handlePopupMenu(int x, int y) { - jmolpopup.show(x, y); + // jmolpopup.show(x, y); + // jmolpopup.jpiShow(x, y); + } + + /** + * Highlight zero, one or more atoms on the structure + */ + @Override + public void highlightAtoms(List atoms) + { + if (atoms != null) + { + for (AtomSpec atom : atoms) + { + highlightAtom(atom.getAtomIndex(), atom.getPdbResNum(), + atom.getChain(), atom.getPdbFile()); + } + } } // jmol/ssm only @@ -711,12 +756,10 @@ public abstract class JalviewJmolBinding implements StructureListener, // look up file model number for this pdbfile int mdlNum = 0; - String fn; // may need to adjust for URLencoding here - we don't worry about that yet. while (mdlNum < modelFileNames.length && !pdbfile.equals(modelFileNames[mdlNum])) { - // System.out.println("nomatch:"+pdbfile+"\nmodelfn:"+fn); mdlNum++; } if (mdlNum == modelFileNames.length) @@ -732,31 +775,31 @@ public abstract class JalviewJmolBinding implements StructureListener, viewer.evalStringQuiet(resetLastRes.toString()); } - eval.setLength(0); - eval.append("select " + pdbResNum); // +modelNum + StringBuilder cmd = new StringBuilder(64); + cmd.append("select " + pdbResNum); // +modelNum resetLastRes.setLength(0); resetLastRes.append("select " + pdbResNum); // +modelNum - eval.append(":"); + cmd.append(":"); resetLastRes.append(":"); if (!chain.equals(" ")) { - eval.append(chain); + cmd.append(chain); resetLastRes.append(chain); } { - eval.append(" /" + (mdlNum + 1)); + cmd.append(" /" + (mdlNum + 1)); resetLastRes.append("/" + (mdlNum + 1)); } - eval.append(";wireframe 100;" + eval.toString() + " and not hetero;"); + cmd.append(";wireframe 100;" + cmd.toString() + " and not hetero;"); resetLastRes.append(";wireframe 0;" + resetLastRes.toString() + " and not hetero; spacefill 0;"); - eval.append("spacefill 200;select none"); + cmd.append("spacefill 200;select none"); - viewer.evalStringQuiet(eval.toString()); + viewer.evalStringQuiet(cmd.toString()); jmolHistory(true); } @@ -771,12 +814,21 @@ public abstract class JalviewJmolBinding implements StructureListener, public void loadInline(String string) { loadedInline = true; + // TODO: re JAL-623 + // viewer.loadInline(strModel, isAppend); + // could do this: + // construct fake fullPathName and fileName so we can identify the file + // later. + // Then, construct pass a reader for the string to Jmol. + // ((org.jmol.Viewer.Viewer) viewer).loadModelFromFile(fullPathName, + // fileName, null, reader, false, null, null, 0); viewer.openStringInline(string); } public void mouseOverStructure(int atomIndex, String strInfo) { int pdbResNum; + int alocsep = strInfo.indexOf("^"); int mdlSep = strInfo.indexOf("/"); int chainSeparator = strInfo.indexOf(":"), chainSeparator1 = -1; @@ -789,14 +841,25 @@ public abstract class JalviewJmolBinding implements StructureListener, chainSeparator = mdlSep; } } - pdbResNum = Integer.parseInt(strInfo.substring( - strInfo.indexOf("]") + 1, chainSeparator)); + // handle insertion codes + if (alocsep != -1) + { + pdbResNum = Integer.parseInt(strInfo.substring( + strInfo.indexOf("]") + 1, alocsep)); + } + else + { + 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 = " "; @@ -815,15 +878,28 @@ public abstract class JalviewJmolBinding implements StructureListener, try { // recover PDB filename for the model hovered over. - pdbfilename = viewer - .getModelFileName(new Integer(mdlId).intValue() - 1); + int _mp = _modelFileNameMap.length - 1, mnumber = new Integer(mdlId) + .intValue() - 1; + while (mnumber < _modelFileNameMap[_mp]) + { + _mp--; + } + pdbfilename = modelFileNames[_mp]; + if (pdbfilename == null) + { + pdbfilename = new File(viewer.ms.getModelFileName(mnumber)) + .getAbsolutePath(); + } + } catch (Exception e) { } ; } if (lastMessage == null || !lastMessage.equals(strInfo)) - ssm.mouseOverStructure(pdbResNum, chainId, pdbfilename); + { + getSsm().mouseOverStructure(pdbResNum, chainId, pdbfilename); + } lastMessage = strInfo; } @@ -857,13 +933,17 @@ public abstract class JalviewJmolBinding implements StructureListener, int chainSeparator = strInfo.indexOf(":"); int p = 0; if (chainSeparator == -1) + { chainSeparator = strInfo.indexOf("."); + } String picked = strInfo.substring(strInfo.indexOf("]") + 1, chainSeparator); String mdlString = ""; if ((p = strInfo.indexOf(":")) > -1) - picked += strInfo.substring(p + 1, strInfo.indexOf(".")); + { + picked += strInfo.substring(p, strInfo.indexOf(".")); + } if ((p = strInfo.indexOf("/")) > -1) { @@ -894,48 +974,48 @@ public abstract class JalviewJmolBinding implements StructureListener, } - public void notifyCallback(int type, Object[] data) + @Override + public void notifyCallback(CBK type, Object[] data) { try { switch (type) { - case JmolConstants.CALLBACK_LOADSTRUCT: + case LOADSTRUCT: notifyFileLoaded((String) data[1], (String) data[2], (String) data[3], (String) data[4], ((Integer) data[5]).intValue()); break; - case JmolConstants.CALLBACK_PICK: + case PICK: notifyAtomPicked(((Integer) data[2]).intValue(), (String) data[1], (String) data[0]); // also highlight in alignment - case JmolConstants.CALLBACK_HOVER: + case HOVER: notifyAtomHovered(((Integer) data[2]).intValue(), (String) data[1], (String) data[0]); break; - case JmolConstants.CALLBACK_SCRIPT: + case SCRIPT: notifyScriptTermination((String) data[2], ((Integer) data[3]).intValue()); break; - case JmolConstants.CALLBACK_ECHO: + case ECHO: sendConsoleEcho((String) data[1]); break; - case JmolConstants.CALLBACK_MESSAGE: + case MESSAGE: sendConsoleMessage((data == null) ? ((String) null) : (String) data[1]); break; - case JmolConstants.CALLBACK_ERROR: + case ERROR: // System.err.println("Ignoring error callback."); break; - case JmolConstants.CALLBACK_SYNC: - case JmolConstants.CALLBACK_RESIZE: + case SYNC: + case RESIZE: refreshGUI(); break; - case JmolConstants.CALLBACK_MEASURE: - - case JmolConstants.CALLBACK_CLICK: + case MEASURE: + case CLICK: default: System.err.println("Unhandled callback " + type + " " + data[1].toString()); @@ -948,26 +1028,33 @@ public abstract class JalviewJmolBinding implements StructureListener, } } - public boolean notifyEnabled(int callbackPick) + @Override + public boolean notifyEnabled(CBK callbackPick) { switch (callbackPick) { - case JmolConstants.CALLBACK_ECHO: - case JmolConstants.CALLBACK_LOADSTRUCT: - case JmolConstants.CALLBACK_MEASURE: - case JmolConstants.CALLBACK_MESSAGE: - case JmolConstants.CALLBACK_PICK: - case JmolConstants.CALLBACK_SCRIPT: - case JmolConstants.CALLBACK_HOVER: - case JmolConstants.CALLBACK_ERROR: + case ECHO: + case LOADSTRUCT: + case MEASURE: + case MESSAGE: + case PICK: + case SCRIPT: + case HOVER: + case ERROR: return true; - case JmolConstants.CALLBACK_RESIZE: - case JmolConstants.CALLBACK_SYNC: - case JmolConstants.CALLBACK_CLICK: - case JmolConstants.CALLBACK_ANIMFRAME: - case JmolConstants.CALLBACK_MINIMIZATION: + default: + return false; } - return false; + } + + // incremented every time a load notification is successfully handled - + // lightweight mechanism for other threads to detect when they can start + // referrring to new structures. + private long loadNotifiesHandled = 0; + + public long getLoadNotifiesHandled() + { + return loadNotifiesHandled; } public void notifyFileLoaded(String fullPathName, String fileName2, @@ -979,16 +1066,19 @@ public abstract class JalviewJmolBinding implements StructureListener, refreshGUI(); return; } + // TODO: deal sensibly with models loaded inLine: + // modelName will be null, as will fullPathName. + // the rest of this routine ignores the arguments, and simply interrogates // the Jmol view to find out what structures it contains, and adds them to // the structure selection manager. fileLoadingError = null; String[] oldmodels = modelFileNames; modelFileNames = null; - chainNames = new Vector(); + chainNames = new Vector(); + chainFile = new Hashtable(); boolean notifyLoaded = false; String[] modelfilenames = getPdbFile(); - ssm = StructureSelectionManager.getStructureSelectionManager(); // first check if we've lost any structures if (oldmodels != null && oldmodels.length > 0) { @@ -1021,109 +1111,127 @@ public abstract class JalviewJmolBinding implements StructureListener, } // deregister the Jmol instance for these structures - we'll add // ourselves again at the end for the current structure set. - ssm.removeStructureViewerListener(this, oldmfn); + getSsm().removeStructureViewerListener(this, oldmfn); } } refreshPdbEntries(); for (int modelnum = 0; modelnum < modelfilenames.length; modelnum++) { String fileName = modelfilenames[modelnum]; - if (fileName != null) + boolean foundEntry = false; + MCview.PDBfile pdb = null; + String pdbfile = null; + // model was probably loaded inline - so check the pdb file hashcode + if (loadedInline) { - boolean foundEntry = false; - // search pdbentries and sequences to find correct pdbentry and - // sequence[] pair for this filename - if (pdbentry != null) + // calculate essential attributes for the pdb data imported inline. + // prolly need to resolve modelnumber properly - for now just use our + // 'best guess' + pdbfile = viewer.getData("" + (1 + _modelFileNameMap[modelnum]) + + ".0", "PDB"); + } + // search pdbentries and sequences to find correct pdbentry for this + // model + for (int pe = 0; pe < getPdbCount(); pe++) + { + boolean matches = false; + if (fileName == null) + { + if (false) + // see JAL-623 - need method of matching pasted data up + { + pdb = getSsm().setMapping(getSequence()[pe], getChains()[pe], + pdbfile, AppletFormatAdapter.PASTE); + getPdbEntry(modelnum).setFile("INLINE" + pdb.id); + matches = true; + foundEntry = true; + } + } + else { - for (int pe = 0; pe < pdbentry.length; pe++) + File fl = new File(getPdbEntry(pe).getFile()); + matches = fl.equals(new File(fileName)); + if (matches) { - if (pdbentry[pe].getFile().equals(fileName)) + foundEntry = true; + // 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 + String protocol = AppletFormatAdapter.URL; + try { - foundEntry = true; - MCview.PDBfile pdb; - if (loadedInline) - { - // TODO: replace with getData ? - pdb = ssm.setMapping(sequence[pe], chains[pe], - pdbentry[pe].getFile(), AppletFormatAdapter.PASTE); - pdbentry[pe].setFile("INLINE" + pdb.id); - } - else + if (fl.exists()) { - // 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 - String protocol = AppletFormatAdapter.URL; - try - { - File fl = new java.io.File(pdbentry[pe].getFile()); - if (fl.exists()) - { - protocol = AppletFormatAdapter.FILE; - } - } catch (Exception e) - { - } catch (Error e) - { - } - ; - pdb = ssm.setMapping(sequence[pe], chains[pe], - pdbentry[pe].getFile(), protocol); - + protocol = AppletFormatAdapter.FILE; } - - pdbentry[pe].setId(pdb.id); - - for (int i = 0; i < pdb.chains.size(); i++) - { - chainNames.addElement(new String(pdb.id + ":" - + ((MCview.PDBChain) pdb.chains.elementAt(i)).id)); - } - notifyLoaded = true; + } catch (Exception e) + { + } catch (Error e) + { } + // Explicitly map to the filename used by Jmol ; + pdb = getSsm().setMapping(getSequence()[pe], getChains()[pe], + fileName, protocol); + // pdbentry[pe].getFile(), protocol); + } } - if (!foundEntry && associateNewStructs) + if (matches) { - // this is a foreign pdb file that jalview doesn't know about - add - // it to the dataset and try to find a home - either on a matching - // sequence or as a new sequence. - String pdbcontent = viewer.getData("/" + (modelnum + 1) + ".1", - "PDB"); - // parse pdb file into a chain, etc. - // locate best match for pdb in associated views and add mapping to - // ssm - // if properly registered then + // add an entry for every chain in the model + for (int i = 0; i < pdb.chains.size(); i++) + { + String chid = new String(pdb.id + ":" + + pdb.chains.elementAt(i).id); + chainFile.put(chid, fileName); + chainNames.addElement(chid); + } notifyLoaded = true; - } } + + if (!foundEntry && associateNewStructs) + { + // this is a foreign pdb file that jalview doesn't know about - add + // it to the dataset and try to find a home - either on a matching + // sequence or as a new sequence. + String pdbcontent = viewer.getData("/" + (modelnum + 1) + ".1", + "PDB"); + // parse pdb file into a chain, etc. + // locate best match for pdb in associated views and add mapping to + // ssm + // if properly registered then + notifyLoaded = true; + + } } // FILE LOADED OK // so finally, update the jmol bits and pieces - if (jmolpopup != null) - { - jmolpopup.updateComputedMenus(); - } + // if (jmolpopup != null) + // { + // // potential for deadlock here: + // // jmolpopup.updateComputedMenus(); + // } if (!isLoadingFromArchive()) { - viewer.evalStringQuiet("model 0; select backbone;restrict;cartoon;wireframe off;spacefill off"); + viewer.evalStringQuiet("model *; select backbone;restrict;cartoon;wireframe off;spacefill off"); } - setLoadingFromArchive(false); // register ourselves as a listener and notify the gui that it needs to // update itself. - ssm.addStructureViewerListener(this); + getSsm().addStructureViewerListener(this); if (notifyLoaded) { - FeatureRenderer fr = getFeatureRenderer(); + FeatureRenderer fr = getFeatureRenderer(null); if (fr != null) { fr.featuresAdded(); } refreshGUI(); + loadNotifiesHandled++; } + setLoadingFromArchive(false); } public void notifyNewPickingModeMeasurement(int iatom, String strMeasure) @@ -1169,24 +1277,18 @@ public abstract class JalviewJmolBinding implements StructureListener, colourBySequence = false; if (cs == null) + { return; + } - String res; - int index; - Color col; jmolHistory(false); - // TODO: Switch between nucleotide or aa selection expressions - Enumeration en = ResidueProperties.aa3Hash.keys(); - StringBuffer command = new StringBuffer("select *;color white;"); - while (en.hasMoreElements()) + StringBuilder command = new StringBuilder(128); + command.append("select *;color white;"); + List residueSet = ResidueProperties.getResidues(isNucleotide(), + false); + for (String res : residueSet) { - res = en.nextElement().toString(); - index = ((Integer) ResidueProperties.aa3Hash.get(res)).intValue(); - if (index > 20) - continue; - - col = cs.findColour(ResidueProperties.aa[index].charAt(0)); - + Color col = cs.findColour(res.charAt(0)); command.append("select " + res + ";color[" + col.getRed() + "," + col.getGreen() + "," + col.getBlue() + "];"); } @@ -1215,6 +1317,13 @@ public abstract class JalviewJmolBinding implements StructureListener, public abstract void refreshGUI(); /** + * called to show or hide the associated console window container. + * + * @param show + */ + public abstract void showConsole(boolean show); + + /** * @param renderPanel * @param jmolfileio * - when true will initialise jmol's file IO system (should be false @@ -1224,26 +1333,59 @@ public abstract class JalviewJmolBinding implements StructureListener, * @param codeBase * @param commandOptions */ - public void allocateViewer(Component renderPanel, boolean jmolfileio, + public void allocateViewer(Container renderPanel, boolean jmolfileio, String htmlName, URL documentBase, URL codeBase, String commandOptions) { - viewer = JmolViewer.allocateViewer(renderPanel, + allocateViewer(renderPanel, jmolfileio, htmlName, documentBase, + codeBase, commandOptions, null, null); + } + + /** + * + * @param renderPanel + * @param jmolfileio + * - when true will initialise jmol's file IO system (should be false + * in applet context) + * @param htmlName + * @param documentBase + * @param codeBase + * @param commandOptions + * @param consolePanel + * - panel to contain Jmol console + * @param buttonsToShow + * - buttons to show on the console, in ordr + */ + public void allocateViewer(Container renderPanel, boolean jmolfileio, + String htmlName, URL documentBase, URL codeBase, + String commandOptions, final Container consolePanel, + String buttonsToShow) + { + if (commandOptions == null) + { + commandOptions = ""; + } + viewer = (Viewer) JmolViewer.allocateViewer(renderPanel, (jmolfileio ? new SmarterJmolAdapter() : null), htmlName + ((Object) this).toString(), documentBase, codeBase, commandOptions, this); - } - public void setLoadingFromArchive(boolean loadingFromArchive) - { - this.loadingFromArchive = loadingFromArchive; - } + viewer.setJmolStatusListener(this); // extends JmolCallbackListener + + console = createJmolConsole(consolePanel, buttonsToShow); + if (consolePanel != null) + { + consolePanel.addComponentListener(this); + + } - public boolean isLoadingFromArchive() - { - return loadingFromArchive; } + protected abstract JmolAppConsoleInterface createJmolConsole( + Container consolePanel, String buttonsToShow); + + protected org.jmol.api.JmolAppConsoleInterface console = null; + public void setBackgroundColour(java.awt.Color col) { jmolHistory(false); @@ -1251,4 +1393,65 @@ public abstract class JalviewJmolBinding implements StructureListener, + col.getGreen() + "," + col.getBlue() + "];"); jmolHistory(true); } + + @Override + public Dimension resizeInnerPanel(String data) + { + // Jalview doesn't honour resize panel requests + return null; + } + + /** + * + */ + protected void closeConsole() + { + if (console != null) + { + try + { + console.setVisible(false); + } catch (Error e) + { + } catch (Exception x) + { + } + ; + console = null; + } + } + + /** + * ComponentListener method + */ + @Override + public void componentMoved(ComponentEvent e) + { + } + + /** + * ComponentListener method + */ + @Override + public void componentResized(ComponentEvent e) + { + } + + /** + * ComponentListener method + */ + @Override + public void componentShown(ComponentEvent e) + { + showConsole(true); + } + + /** + * ComponentListener method + */ + @Override + public void componentHidden(ComponentEvent e) + { + showConsole(false); + } }