X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;f=src%2Fjalview%2Fext%2Fjmol%2FJalviewJmolBinding.java;h=4698e4d5e42d87f54bf3d713a1bcb60eca802c2f;hb=8946f41687f4c822ac8d15ee8551f23f156735c4;hp=bf80831a32e4d19a5e01d93578d8333d0bc075e7;hpb=bffd5239316cc37765480e532ed8f153d512732b;p=jalview.git diff --git a/src/jalview/ext/jmol/JalviewJmolBinding.java b/src/jalview/ext/jmol/JalviewJmolBinding.java index bf80831..4698e4d 100644 --- a/src/jalview/ext/jmol/JalviewJmolBinding.java +++ b/src/jalview/ext/jmol/JalviewJmolBinding.java @@ -20,12 +20,14 @@ */ 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.HiddenColumns; import jalview.datamodel.PDBEntry; import jalview.datamodel.SequenceI; +import jalview.gui.IProgressIndicator; import jalview.io.DataSourceType; import jalview.io.StructureFile; import jalview.schemes.ColourSchemeI; @@ -34,6 +36,7 @@ import jalview.structure.AtomSpec; import jalview.structure.StructureMappingcommandSet; import jalview.structure.StructureSelectionManager; import jalview.structures.models.AAStructureBindingModel; +import jalview.util.MessageManager; import java.awt.Color; import java.awt.Container; @@ -41,8 +44,8 @@ import java.awt.event.ComponentEvent; import java.awt.event.ComponentListener; import java.io.File; import java.net.URL; -import java.security.AccessControlException; import java.util.ArrayList; +import java.util.BitSet; import java.util.Hashtable; import java.util.List; import java.util.Map; @@ -69,7 +72,7 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel */ private boolean associateNewStructs = false; - Vector atomsPicked = new Vector(); + Vector atomsPicked = new Vector<>(); private List chainNames; @@ -161,8 +164,11 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel public void closeViewer() { // remove listeners for all structures in viewer - getSsm().removeStructureViewerListener(this, this.getPdbFile()); - viewer.dispose(); + getSsm().removeStructureViewerListener(this, this.getStructureFiles()); + if (viewer != null) + { + viewer.dispose(); + } lastCommand = null; viewer = null; releaseUIResources(); @@ -219,30 +225,19 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel * TODO */ public void superposeStructures(AlignmentI alignment, int refStructure, - ColumnSelection hiddenCols) + HiddenColumns hiddenCols) { superposeStructures(new AlignmentI[] { alignment }, - new int[] { refStructure }, - new ColumnSelection[] { hiddenCols }); + new int[] + { refStructure }, new HiddenColumns[] { 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 + * {@inheritDoc} */ @Override - public void superposeStructures(AlignmentI[] _alignment, - int[] _refStructure, ColumnSelection[] _hiddenCols) + public String superposeStructures(AlignmentI[] _alignment, + int[] _refStructure, HiddenColumns[] _hiddenCols) { while (viewer.isScriptExecuting()) { @@ -258,10 +253,10 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel * get the distinct structure files modelled * (a file with multiple chains may map to multiple sequences) */ - String[] files = getPdbFile(); + String[] files = getStructureFiles(); if (!waitForFileLoad(files)) { - return; + return null; } StringBuilder selectioncom = new StringBuilder(256); @@ -277,6 +272,7 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel nSeconds = " " + (2.0 / files.length) + " "; // if (nSeconds).substring(0,5)+" "; } + // see JAL-1345 - should really automatically turn off the animation for // large numbers of structures, but Jmol doesn't seem to allow that. // nSeconds = " "; @@ -285,31 +281,31 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel { int refStructure = _refStructure[a]; AlignmentI alignment = _alignment[a]; - ColumnSelection hiddenCols = _hiddenCols[a]; - if (a > 0 - && selectioncom.length() > 0 - && !selectioncom.substring(selectioncom.length() - 1).equals( - "|")) + HiddenColumns 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); + System.err.println( + "Invalid reference structure value " + refStructure); refStructure = -1; } /* - * 'matched' array will hold 'true' for visible alignment columns where + * 'matched' bit j will be set for visible alignment columns j where * all sequences have a residue with a mapping to the PDB structure */ - // TODO could use a BitSet for matched - boolean matched[] = new boolean[alignment.getWidth()]; - for (int m = 0; m < matched.length; m++) + BitSet matched = new BitSet(); + for (int m = 0; m < alignment.getWidth(); m++) { - matched[m] = (hiddenCols != null) ? hiddenCols.isVisible(m) : true; + if (hiddenCols == null || hiddenCols.isVisible(m)) + { + matched.set(m); + } } SuperposeData[] structures = new SuperposeData[files.length]; @@ -334,17 +330,11 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel } String[] selcom = new String[files.length]; - int nmatched = 0; - for (boolean b : matched) - { - if (b) - { - nmatched++; - } - } + int nmatched = matched.cardinality(); if (nmatched < 4) { - // TODO: bail out here because superposition illdefined? + return (MessageManager.formatMessage("label.insufficient_residues", + nmatched)); } /* @@ -359,35 +349,35 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel boolean run = false; StringBuilder molsel = new StringBuilder(); molsel.append("{"); - for (int r = 0; r < matched.length; r++) + + int nextColumnMatch = matched.nextSetBit(0); + while (nextColumnMatch != -1) { - if (matched[r]) + int pdbResNo = structures[pdbfnum].pdbResNo[nextColumnMatch]; + if (lpos != pdbResNo - 1) { - int pdbResNo = structures[pdbfnum].pdbResNo[r]; - if (lpos != pdbResNo - 1) + // discontinuity + if (lpos != -1) { - // discontinuity - if (lpos != -1) - { - molsel.append(lpos); - molsel.append(chainCd); - molsel.append("|"); - } - run = false; + molsel.append(lpos); + molsel.append(chainCd); + molsel.append("|"); } - else + run = false; + } + else + { + // continuous run - and lpos >-1 + if (!run) { - // continuous run - and lpos >-1 - if (!run) - { - // at the beginning, so add dash - molsel.append(lpos); - molsel.append("-"); - } - run = true; + // at the beginning, so add dash + molsel.append(lpos); + molsel.append("-"); } - lpos = pdbResNo; + run = true; } + lpos = pdbResNo; + nextColumnMatch = matched.nextSetBit(nextColumnMatch + 1); } /* * add final selection phrase @@ -439,7 +429,8 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel command.append(".1} {"); command.append(Integer.toString(1 + refStructure)); // conformation=1 excludes alternate locations for CA (JAL-1757) - command.append(".1} SUBSET {(*.CA | *.P) and conformation=1} ATOMS "); + command.append( + ".1} SUBSET {(*.CA | *.P) and conformation=1} ATOMS "); // for (int s = 0; s < 2; s++) // { @@ -471,8 +462,11 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel // 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()); + // evalStateCommand("select *; backbone; select "+selcom.toString()+"; + // cartoons; center "+selcom.toString()); } + + return null; } public void evalStateCommand(String command) @@ -480,12 +474,14 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel jmolHistory(false); if (lastCommand == null || !lastCommand.equals(command)) { - viewer.evalStringQuiet(command + "\n"); + jmolScript(command + "\n"); } jmolHistory(true); lastCommand = command; } + Thread colourby = null; + /** * Sends a set of colour commands to the structure viewer * @@ -493,31 +489,43 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel */ @Override protected void colourBySequence( - StructureMappingcommandSet[] colourBySequenceCommands) + final StructureMappingcommandSet[] colourBySequenceCommands) { - for (StructureMappingcommandSet cpdbbyseq : colourBySequenceCommands) + if (colourby != null) + { + colourby.interrupt(); + colourby = null; + } + Thread colourby = new Thread(new Runnable() { - for (String cbyseq : cpdbbyseq.commands) + @Override + public void run() { - executeWhenReady(cbyseq); + for (StructureMappingcommandSet cpdbbyseq : colourBySequenceCommands) + { + for (String cbyseq : cpdbbyseq.commands) + { + executeWhenReady(cbyseq); + } + } } - } + }); + colourby.start(); + this.colourby = colourby; } /** * @param files * @param sr - * @param fr - * @param alignment + * @param viewPanel * @return */ @Override protected StructureMappingcommandSet[] getColourBySequenceCommands( - String[] files, SequenceRenderer sr, FeatureRenderer fr, - AlignmentI alignment) + String[] files, SequenceRenderer sr, AlignmentViewPanel viewPanel) { return JmolCommands.getColourBySequenceCommand(getSsm(), files, - getSequence(), sr, fr, alignment); + getSequence(), sr, viewPanel); } /** @@ -559,7 +567,8 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel } @Override - public float[][][] functionXYZ(String functionName, int nx, int ny, int nz) + public float[][][] functionXYZ(String functionName, int nx, int ny, + int nz) { // TODO Auto-generated method stub return null; @@ -587,7 +596,7 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel private int getModelNum(String modelFileName) { - String[] mfn = getPdbFile(); + String[] mfn = getStructureFiles(); if (mfn == null) { return -1; @@ -609,71 +618,30 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel */ private int _modelFileNameMap[]; - // //////////////////////////////// - // /StructureListener @Override - public synchronized String[] getPdbFile() + public synchronized String[] getStructureFiles() { + List mset = new ArrayList<>(); if (viewer == null) { return new String[0]; } + if (modelFileNames == null) { - List mset = new ArrayList(); - _modelFileNameMap = new int[viewer.ms.mc]; - String m = viewer.ms.getModelFileName(0); - if (m != null) - { - String filePath = m; - try - { - filePath = 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 (filePath.indexOf("/file:") != -1) - { - // applet path with docroot - discard as format won't match pdbfile - filePath = m; - } - mset.add(filePath); - _modelFileNameMap[0] = 0; // filename index for first model is always 0. - } - int j = 1; - for (int i = 1; i < viewer.ms.mc; i++) + int modelCount = viewer.ms.mc; + String filePath = null; + for (int i = 0; i < modelCount; ++i) { - m = viewer.ms.getModelFileName(i); - String filePath = m; - if (m != null) - { - try - { - filePath = 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); - } - } - - /* - * add this model unless it is read from a structure file we have - * already seen (example: 2MJW is an NMR structure with 10 models) - */ + filePath = viewer.ms.getModelFileName(i); if (!mset.contains(filePath)) { mset.add(filePath); - _modelFileNameMap[j] = i; // record the model index for the filename - j++; } } modelFileNames = mset.toArray(new String[mset.size()]); } + return modelFileNames; } @@ -687,8 +655,6 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel return null; } - - // /////////////////////////////// // JmolStatusListener @@ -708,7 +674,7 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel { if (resetLastRes.length() > 0) { - viewer.evalStringQuiet(resetLastRes.toString()); + jmolScript(resetLastRes.toString()); resetLastRes.setLength(0); } for (AtomSpec atom : atoms) @@ -766,7 +732,7 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel cmd.append("spacefill 200;select none"); - viewer.evalStringQuiet(cmd.toString()); + jmolScript(cmd.toString()); jmolHistory(true); } @@ -775,7 +741,7 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel private void jmolHistory(boolean enable) { - viewer.evalStringQuiet("History " + ((debug || enable) ? "on" : "off")); + jmolScript("History " + ((debug || enable) ? "on" : "off")); } public void loadInline(String string) @@ -811,14 +777,14 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel // handle insertion codes if (alocsep != -1) { - pdbResNum = Integer.parseInt(strInfo.substring( - strInfo.indexOf("]") + 1, alocsep)); + pdbResNum = Integer.parseInt( + strInfo.substring(strInfo.indexOf("]") + 1, alocsep)); } else { - pdbResNum = Integer.parseInt(strInfo.substring( - strInfo.indexOf("]") + 1, chainSeparator)); + pdbResNum = Integer.parseInt( + strInfo.substring(strInfo.indexOf("]") + 1, chainSeparator)); } String chainId; @@ -840,24 +806,36 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel { chainSeparator1 = strInfo.indexOf(".", mdlSep); } - String mdlId = (chainSeparator1 > -1) ? strInfo.substring(mdlSep + 1, - chainSeparator1) : strInfo.substring(mdlSep + 1); + String mdlId = (chainSeparator1 > -1) + ? strInfo.substring(mdlSep + 1, chainSeparator1) + : strInfo.substring(mdlSep + 1); try { // recover PDB filename for the model hovered over. - int _mp = _modelFileNameMap.length - 1, mnumber = new Integer(mdlId) - .intValue() - 1; - while (mnumber < _modelFileNameMap[_mp]) + int mnumber = Integer.valueOf(mdlId).intValue() - 1; + if (_modelFileNameMap != null) { - _mp--; + int _mp = _modelFileNameMap.length - 1; + + while (mnumber < _modelFileNameMap[_mp]) + { + _mp--; + } + pdbfilename = modelFileNames[_mp]; } - pdbfilename = modelFileNames[_mp]; - if (pdbfilename == null) + else { - pdbfilename = new File(viewer.ms.getModelFileName(mnumber)) - .getAbsolutePath(); - } + if (mnumber >= 0 && mnumber < modelFileNames.length) + { + pdbfilename = modelFileNames[mnumber]; + } + if (pdbfilename == null) + { + pdbfilename = new File(viewer.ms.getModelFileName(mnumber)) + .getAbsolutePath(); + } + } } catch (Exception e) { } @@ -887,11 +865,12 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel * } } */ - public void notifyAtomPicked(int atomIndex, String strInfo, String strData) + public void notifyAtomPicked(int atomIndex, String strInfo, + String strData) { /** * this implements the toggle label behaviour copied from the original - * structure viewer, MCView + * structure viewer, mc_view */ if (strData != null) { @@ -922,7 +901,7 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel if (!atomsPicked.contains(picked)) { - viewer.evalStringQuiet("select " + picked + ";label %n %r:%c"); + jmolScript("select " + picked + ";label %n %r:%c"); atomsPicked.addElement(picked); } else @@ -958,6 +937,7 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel notifyAtomPicked(((Integer) data[2]).intValue(), (String) data[1], (String) data[0]); // also highlight in alignment + // deliberate fall through case HOVER: notifyAtomHovered(((Integer) data[2]).intValue(), (String) data[1], (String) data[0]); @@ -970,8 +950,8 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel sendConsoleEcho((String) data[1]); break; case MESSAGE: - sendConsoleMessage((data == null) ? ((String) null) - : (String) data[1]); + sendConsoleMessage( + (data == null) ? ((String) null) : (String) data[1]); break; case ERROR: // System.err.println("Ignoring error callback."); @@ -984,8 +964,8 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel case CLICK: default: - System.err.println("Unhandled callback " + type + " " - + data[1].toString()); + System.err.println( + "Unhandled callback " + type + " " + data[1].toString()); break; } } catch (Exception e) @@ -1042,10 +1022,10 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel fileLoadingError = null; String[] oldmodels = modelFileNames; modelFileNames = null; - chainNames = new ArrayList(); - chainFile = new Hashtable(); + chainNames = new ArrayList<>(); + chainFile = new Hashtable<>(); boolean notifyLoaded = false; - String[] modelfilenames = getPdbFile(); + String[] modelfilenames = getStructureFiles(); // first check if we've lost any structures if (oldmodels != null && oldmodels.length > 0) { @@ -1094,8 +1074,8 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel // 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"); + pdbfile = viewer.getData( + "" + (1 + _modelFileNameMap[modelnum]) + ".0", "PDB"); } // search pdbentries and sequences to find correct pdbentry for this // model @@ -1109,7 +1089,7 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel // see JAL-623 - need method of matching pasted data up { pdb = getSsm().setMapping(getSequence()[pe], getChains()[pe], - pdbfile, DataSourceType.PASTE); + pdbfile, DataSourceType.PASTE, getIProgressIndicator()); getPdbEntry(modelnum).setFile("INLINE" + pdb.getId()); matches = true; foundEntry = true; @@ -1141,7 +1121,7 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel } // Explicitly map to the filename used by Jmol ; pdb = getSsm().setMapping(getSequence()[pe], getChains()[pe], - fileName, protocol); + fileName, protocol, getIProgressIndicator()); // pdbentry[pe].getFile(), protocol); } @@ -1151,8 +1131,8 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel // add an entry for every chain in the model for (int i = 0; i < pdb.getChains().size(); i++) { - String chid = new String(pdb.getId() + ":" - + pdb.getChains().elementAt(i).id); + String chid = new String( + pdb.getId() + ":" + pdb.getChains().elementAt(i).id); chainFile.put(chid, fileName); chainNames.add(chid); } @@ -1184,7 +1164,8 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel // } if (!isLoadingFromArchive()) { - viewer.evalStringQuiet("model *; select backbone;restrict;cartoon;wireframe off;spacefill off"); + jmolScript( + "model *; select backbone;restrict;cartoon;wireframe off;spacefill off"); } // register ourselves as a listener and notify the gui that it needs to // update itself. @@ -1208,6 +1189,11 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel return chainNames; } + protected IProgressIndicator getIProgressIndicator() + { + return null; + } + public void notifyNewPickingModeMeasurement(int iatom, String strMeasure) { notifyAtomPicked(iatom, strMeasure, null); @@ -1264,8 +1250,9 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel false); for (String resName : residueSet) { - char res = resName.length() == 3 ? ResidueProperties - .getSingleCharacterCode(resName) : resName.charAt(0); + char res = resName.length() == 3 + ? ResidueProperties.getSingleCharacterCode(resName) + : resName.charAt(0); Color col = cs.findColour(res, 0, null, null, 0f); command.append("select " + resName + ";color[" + col.getRed() + "," + col.getGreen() + "," + col.getBlue() + "];"); @@ -1277,7 +1264,9 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel public void showHelp() { - showUrl("http://jmol.sourceforge.net/docs/JmolUserGuide/", "jmolHelp"); + showUrl("http://wiki.jmol.org" + // BH 2018 "http://jmol.sourceforge.net/docs/JmolUserGuide/" + , "jmolHelp"); } /** @@ -1301,7 +1290,16 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel */ public abstract void showConsole(boolean show); + public static Viewer getJmolData(JmolParser jmolParser) + { + return (Viewer) JmolViewer.allocateViewer(null, null, null, null, null, + "-x -o -n", jmolParser); + } + /** + * + * + * * @param renderPanel * @param jmolfileio * - when true will initialise jmol's file IO system (should be false @@ -1332,25 +1330,36 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel * @param consolePanel * - panel to contain Jmol console * @param buttonsToShow - * - buttons to show on the console, in ordr + * - buttons to show on the console, in order */ public void allocateViewer(Container renderPanel, boolean jmolfileio, String htmlName, URL documentBase, URL codeBase, String commandOptions, final Container consolePanel, String buttonsToShow) { + + System.err.println("Allocating Jmol Viewer: " + commandOptions); + if (commandOptions == null) { commandOptions = ""; } viewer = (Viewer) JmolViewer.allocateViewer(renderPanel, - (jmolfileio ? new SmarterJmolAdapter() : null), htmlName - + ((Object) this).toString(), documentBase, codeBase, + (jmolfileio ? new SmarterJmolAdapter() : null), + htmlName + ((Object) this).toString(), documentBase, codeBase, commandOptions, this); viewer.setJmolStatusListener(this); // extends JmolCallbackListener - console = createJmolConsole(consolePanel, buttonsToShow); + try + { + console = createJmolConsole(consolePanel, buttonsToShow); + } catch (Throwable e) + { + System.err.println("Could not create Jmol application console. " + + e.getMessage()); + e.printStackTrace(); + } if (consolePanel != null) { consolePanel.addComponentListener(this); @@ -1362,17 +1371,32 @@ public abstract class JalviewJmolBinding extends AAStructureBindingModel protected abstract JmolAppConsoleInterface createJmolConsole( Container consolePanel, String buttonsToShow); + // BH 2018 -- Jmol console is not working due to problems with styled + // documents. + protected org.jmol.api.JmolAppConsoleInterface console = null; @Override public void setBackgroundColour(java.awt.Color col) { jmolHistory(false); - viewer.evalStringQuiet("background [" + col.getRed() + "," - + col.getGreen() + "," + col.getBlue() + "];"); + jmolScript("background [" + col.getRed() + "," + col.getGreen() + "," + + col.getBlue() + "];"); jmolHistory(true); } + private String jmolScript(String script) + { + + System.err.println(">>Jmol>> " + script); + + String s = viewer.scriptWait(script); + + System.err.println("<