X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;ds=sidebyside;f=src%2Fjalview%2Fext%2Frbvi%2Fchimera%2FJalviewChimeraBinding.java;h=a82eecbcf52a91bb96b9f9bc07794308e262482f;hb=eb3e681d6e82ccdd5d312d1981dfb306e7f479f0;hp=9695eaef82a1c71c1909e233383b21f507bb5ca2;hpb=675952adfc6e4c165f3e3fdb8384d6688637e972;p=jalview.git diff --git a/src/jalview/ext/rbvi/chimera/JalviewChimeraBinding.java b/src/jalview/ext/rbvi/chimera/JalviewChimeraBinding.java index 9695eae..a82eecb 100644 --- a/src/jalview/ext/rbvi/chimera/JalviewChimeraBinding.java +++ b/src/jalview/ext/rbvi/chimera/JalviewChimeraBinding.java @@ -20,35 +20,13 @@ */ package jalview.ext.rbvi.chimera; -import jalview.api.AlignmentViewPanel; -import jalview.api.structures.JalviewStructureDisplayI; -import jalview.bin.Cache; -import jalview.datamodel.AlignmentI; -import jalview.datamodel.HiddenColumns; -import jalview.datamodel.PDBEntry; -import jalview.datamodel.SearchResultMatchI; -import jalview.datamodel.SearchResultsI; -import jalview.datamodel.SequenceFeature; -import jalview.datamodel.SequenceI; -import jalview.gui.Preferences; -import jalview.gui.StructureViewer.ViewerType; -import jalview.httpserver.AbstractRequestHandler; -import jalview.io.DataSourceType; -import jalview.structure.AtomSpec; -import jalview.structure.StructureMappingcommandSet; -import jalview.structure.StructureSelectionManager; -import jalview.structures.models.AAStructureBindingModel; -import jalview.util.MessageManager; - import java.io.File; import java.io.FileOutputStream; import java.io.IOException; import java.io.PrintWriter; import java.net.BindException; import java.util.ArrayList; -import java.util.BitSet; import java.util.Collections; -import java.util.Iterator; import java.util.LinkedHashMap; import java.util.List; import java.util.Map; @@ -57,19 +35,28 @@ import ext.edu.ucsf.rbvi.strucviz2.ChimeraManager; import ext.edu.ucsf.rbvi.strucviz2.ChimeraModel; import ext.edu.ucsf.rbvi.strucviz2.StructureManager; import ext.edu.ucsf.rbvi.strucviz2.StructureManager.ModelType; +import jalview.api.AlignmentViewPanel; +import jalview.bin.Console; +import jalview.datamodel.PDBEntry; +import jalview.datamodel.SearchResultMatchI; +import jalview.datamodel.SearchResultsI; +import jalview.datamodel.SequenceFeature; +import jalview.datamodel.SequenceI; +import jalview.gui.StructureViewer.ViewerType; +import jalview.httpserver.AbstractRequestHandler; +import jalview.io.DataSourceType; +import jalview.structure.AtomSpec; +import jalview.structure.AtomSpecModel; +import jalview.structure.StructureCommand; +import jalview.structure.StructureCommandI; +import jalview.structure.StructureSelectionManager; +import jalview.structures.models.AAStructureBindingModel; public abstract class JalviewChimeraBinding extends AAStructureBindingModel { - public static final String CHIMERA_FEATURE_GROUP = "Chimera"; + public static final String CHIMERA_SESSION_EXTENSION = ".py"; - // Chimera clause to exclude alternate locations in atom selection - private static final String NO_ALTLOCS = "&~@.B-Z&~@.2-9"; - - private static final boolean debug = false; - - private static final String PHOSPHORUS = "P"; - - private static final String ALPHACARBON = "CA"; + public static final String CHIMERA_FEATURE_GROUP = "Chimera"; /* * Object through which we talk to Chimera @@ -84,17 +71,27 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel /* * Map of ChimeraModel objects keyed by PDB full local file name */ - private Map> chimeraMaps = new LinkedHashMap<>(); + protected Map> chimeraMaps = new LinkedHashMap<>(); String lastHighlightCommand; - private Thread chimeraMonitor; + /** + * Returns a model of the structure positions described by the Chimera format + * atomspec + * + * @param atomSpec + * @return + */ + protected AtomSpec parseAtomSpec(String atomSpec) + { + return AtomSpec.fromChimeraAtomspec(atomSpec); + } /** * Open a PDB structure file in Chimera and set up mappings from Jalview. * - * We check if the PDB model id is already loaded in Chimera, if so don't reopen - * it. This is the case if Chimera has opened a saved session file. + * We check if the PDB model id is already loaded in Chimera, if so don't + * reopen it. This is the case if Chimera has opened a saved session file. * * @param pe * @return @@ -127,34 +124,7 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel if (!alreadyOpen) { chimeraManager.openModel(file, pe.getId(), ModelType.PDB_MODEL); - if (chimeraManager.isChimeraX()) - { - /* - * ChimeraX hack: force chimera model name to pdbId - */ - int modelNumber = chimeraMaps.size() + 1; - String command = "setattr #" + modelNumber + " models name " - + pe.getId(); - executeCommand(command, false); - modelsToMap.add(new ChimeraModel(pe.getId(), ModelType.PDB_MODEL, - modelNumber, 0)); - } - else - { - /* - * Chimera: query for actual models and find the one with - * matching model name - set in viewer.openModel() - */ - List newList = chimeraManager.getModelList(); - // JAL-1728 newList.removeAll(oldList) does not work - for (ChimeraModel cm : newList) - { - if (cm.getModelName().equals(pe.getId())) - { - modelsToMap.add(cm); - } - } - } + addChimeraModel(pe, modelsToMap); } chimeraMaps.put(file, modelsToMap); @@ -174,6 +144,31 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel } /** + * Adds the ChimeraModel corresponding to the given PDBEntry, based on model + * name matching PDB id + * + * @param pe + * @param modelsToMap + */ + protected void addChimeraModel(PDBEntry pe, + List modelsToMap) + { + /* + * Chimera: query for actual models and find the one with + * matching model name - already set in viewer.openModel() + */ + List newList = chimeraManager.getModelList(); + // JAL-1728 newList.removeAll(oldList) does not work + for (ChimeraModel cm : newList) + { + if (cm.getModelName().equals(pe.getId())) + { + modelsToMap.add(cm); + } + } + } + + /** * Constructor * * @param ssm @@ -186,56 +181,33 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel DataSourceType protocol) { super(ssm, pdbentry, sequenceIs, protocol); - chimeraManager = new ChimeraManager(new StructureManager(true)); - String viewerType = Cache.getProperty(Preferences.STRUCTURE_DISPLAY); - chimeraManager.setChimeraX(ViewerType.CHIMERAX.name().equals(viewerType)); - setStructureCommands(new ChimeraCommands()); + boolean chimeraX = ViewerType.CHIMERAX.equals(getViewerType()); + chimeraManager = chimeraX + ? new ChimeraXManager(new StructureManager(true)) + : new ChimeraManager(new StructureManager(true)); + setStructureCommands( + chimeraX ? new ChimeraXCommands() : new ChimeraCommands()); } - /** - * Starts a thread that waits for the Chimera process to finish, so that we can - * then close the associated resources. This avoids leaving orphaned Chimera - * viewer panels in Jalview if the user closes Chimera. - */ - protected void startChimeraProcessMonitor() + @Override + protected ViewerType getViewerType() { - final Process p = chimeraManager.getChimeraProcess(); - chimeraMonitor = new Thread(new Runnable() - { - - @Override - public void run() - { - try - { - p.waitFor(); - JalviewStructureDisplayI display = getViewer(); - if (display != null) - { - display.closeViewer(false); - } - } catch (InterruptedException e) - { - // exit thread if Chimera Viewer is closed in Jalview - } - } - }); - chimeraMonitor.start(); + return ViewerType.CHIMERA; } /** - * Start a dedicated HttpServer to listen for Chimera notifications, and tell it - * to start listening + * Start a dedicated HttpServer to listen for Chimera notifications, and tell + * it to start listening */ public void startChimeraListener() { try { chimeraListener = new ChimeraListener(this); - chimeraManager.startListening(chimeraListener.getUri()); + startListening(chimeraListener.getUri()); } catch (BindException e) { - System.err.println( + jalview.bin.Console.errPrintln( "Failed to start Chimera listener: " + e.getMessage()); } } @@ -244,300 +216,28 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel * Close down the Jalview viewer and listener, and (optionally) the associated * Chimera window. */ + @Override public void closeViewer(boolean closeChimera) { - getSsm().removeStructureViewerListener(this, this.getStructureFiles()); - if (closeChimera) - { - chimeraManager.exitChimera(); - } + super.closeViewer(closeChimera); if (this.chimeraListener != null) { chimeraListener.shutdown(); chimeraListener = null; } - chimeraManager = null; - - if (chimeraMonitor != null) - { - chimeraMonitor.interrupt(); - } - releaseUIResources(); - } - /** - * {@inheritDoc} - */ - @Override - public String superposeStructures(AlignmentI[] _alignment, - int[] _refStructure, HiddenColumns[] _hiddenCols) - { - StringBuilder allComs = new StringBuilder(128); - String[] files = getStructureFiles(); - - if (!waitForFileLoad(files)) + /* + * the following call is added to avoid a stack trace error in Chimera + * after "stop really" is sent; Chimera > 1.14 will not need it; see also + * http://plato.cgl.ucsf.edu/trac/chimera/ticket/17597 + */ + if (closeChimera && (getViewerType() == ViewerType.CHIMERA)) { - return null; + chimeraManager.getChimeraProcess().destroy(); } - refreshPdbEntries(); - StringBuilder selectioncom = new StringBuilder(256); - boolean chimeraX = chimeraManager.isChimeraX(); - for (int a = 0; a < _alignment.length; a++) - { - int refStructure = _refStructure[a]; - AlignmentI alignment = _alignment[a]; - HiddenColumns hiddenCols = _hiddenCols[a]; - - if (refStructure >= files.length) - { - System.err.println("Ignoring invalid reference structure value " - + refStructure); - refStructure = -1; - } - - /* - * 'matched' bit i will be set for visible alignment columns i where - * all sequences have a residue with a mapping to the PDB structure - */ - BitSet matched = new BitSet(); - for (int m = 0; m < alignment.getWidth(); m++) - { - if (hiddenCols == null || hiddenCols.isVisible(m)) - { - matched.set(m); - } - } - - SuperposeData[] structures = new SuperposeData[files.length]; - for (int f = 0; f < files.length; f++) - { - structures[f] = new SuperposeData(alignment.getWidth()); - } - - /* - * 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; - } - - int nmatched = matched.cardinality(); - if (nmatched < 4) - { - return MessageManager.formatMessage("label.insufficient_residues", - nmatched); - } - - /* - * Generate select statements to select regions to superimpose structures - */ - String[] selcom = new String[files.length]; - for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++) - { - final int modelNo = pdbfnum + (chimeraX ? 1 : 0); - // todo correct resolution to model number - String chainCd = "." + structures[pdbfnum].chain; - int lpos = -1; - boolean run = false; - StringBuilder molsel = new StringBuilder(); - if (chimeraX) - { - molsel.append("/" + structures[pdbfnum].chain + ":"); - } - - int nextColumnMatch = matched.nextSetBit(0); - while (nextColumnMatch != -1) - { - int pdbResNum = structures[pdbfnum].pdbResNo[nextColumnMatch]; - if (lpos != pdbResNum - 1) - { - /* - * discontiguous - append last residue now - */ - if (lpos != -1) - { - molsel.append(String.valueOf(lpos)); - if (!chimeraX) - { - molsel.append(chainCd); - } - molsel.append(","); - } - run = false; - } - else - { - /* - * extending a contiguous run - */ - if (!run) - { - /* - * start the range selection - */ - molsel.append(String.valueOf(lpos)); - molsel.append("-"); - } - run = true; - } - lpos = pdbResNum; - nextColumnMatch = matched.nextSetBit(nextColumnMatch + 1); - } - - /* - * and terminate final selection - */ - if (lpos != -1) - { - molsel.append(String.valueOf(lpos)); - if (!chimeraX) - { - molsel.append(chainCd); - } - } - if (molsel.length() > 1) - { - selcom[pdbfnum] = molsel.toString(); - selectioncom.append("#").append(String.valueOf(modelNo)); - if (!chimeraX) - { - selectioncom.append(":"); - } - selectioncom.append(selcom[pdbfnum]); - // selectioncom.append(" "); - if (pdbfnum < files.length - 1) - { - selectioncom.append("|"); - } - } - else - { - selcom[pdbfnum] = null; - } - } - - StringBuilder command = new StringBuilder(256); - for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++) - { - final int modelNo = pdbfnum + (chimeraX ? 1 : 0); - if (pdbfnum == refStructure || selcom[pdbfnum] == null - || selcom[refStructure] == null) - { - continue; - } - if (command.length() > 0) - { - command.append(";"); - } - - /* - * Form Chimera match command, from the 'new' structure to the - * 'reference' structure e.g. (50 residues, chain B/A, alphacarbons): - * - * match #1:1-30.B,81-100.B@CA #0:21-40.A,61-90.A@CA - * - * @see - * https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/match.html - */ - command.append(chimeraX ? "align " : "match "); - command.append(getModelSpec(modelNo)); - if (!chimeraX) - { - command.append(":"); - } - command.append(selcom[pdbfnum]); - command.append("@").append( - structures[pdbfnum].isRna ? PHOSPHORUS : ALPHACARBON); - // JAL-1757 exclude alternate CA locations - ChimeraX syntax tbd - if (!chimeraX) - { - command.append(NO_ALTLOCS); - } - command.append(chimeraX ? " toAtoms " : " ") - .append(getModelSpec(refStructure + (chimeraX ? 1 : 0))); - if (!chimeraX) - { - command.append(":"); - } - command.append(selcom[refStructure]); - command.append("@").append( - structures[refStructure].isRna ? PHOSPHORUS : ALPHACARBON); - if (!chimeraX) - { - command.append(NO_ALTLOCS); - } - } - if (selectioncom.length() > 0) - { - if (debug) - { - System.out.println("Select regions:\n" + selectioncom.toString()); - System.out.println( - "Superimpose command(s):\n" + command.toString()); - } - // allComs.append("~display all; "); - // if (chimeraX) - // { - // allComs.append("show ").append(selectioncom.toString()) - // .append(" pbonds"); - // } - // else - // { - // allComs.append("chain @CA|P; ribbon "); - // allComs.append(selectioncom.toString()); - // } - if (allComs.length() > 0) { - allComs.append(";"); - } - allComs.append(command.toString()); - } - } - - String error = null; - if (selectioncom.length() > 0) - { - // TODO: visually distinguish regions that were superposed - if (selectioncom.substring(selectioncom.length() - 1).equals("|")) - { - selectioncom.setLength(selectioncom.length() - 1); - } - if (debug) - { - System.out.println("Select regions:\n" + selectioncom.toString()); - } - allComs.append(";~display all; "); - if (chimeraX) - { - allComs.append("show @CA|P pbonds; show ") - .append(selectioncom.toString()).append(" ribbons; view"); - } - else - { - allComs.append("chain @CA|P; ribbon ; focus"); - allComs.append(selectioncom.toString()); - } - // allComs.append("; ~display all; chain @CA|P; ribbon ") - // .append(selectioncom.toString()).append("; focus"); - List chimeraReplies = executeCommand(allComs.toString(), - true); - for (String reply : chimeraReplies) - { - if (reply.toLowerCase().contains("unequal numbers of atoms")) - { - error = reply; - } - } - } - return error; + chimeraManager.clearOnChimeraExit(); + chimeraManager = null; } /** @@ -585,11 +285,10 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel return true; } - boolean launched = chimeraManager.launchChimera( - StructureManager.getChimeraPaths(chimeraManager.isChimeraX())); + boolean launched = chimeraManager.launchChimera(getChimeraPaths()); if (launched) { - startChimeraProcessMonitor(); + startExternalViewerMonitor(chimeraManager.getChimeraProcess()); } else { @@ -599,14 +298,25 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel } /** + * Returns a list of candidate paths to the Chimera program executable + * + * @return + */ + protected List getChimeraPaths() + { + return StructureManager.getChimeraPaths(false); + } + + /** * Answers true if the Chimera process is still running, false if ended or not * started. * * @return */ - public boolean isChimeraRunning() + @Override + public boolean isViewerRunning() { - return chimeraManager.isChimeraLaunched(); + return chimeraManager != null && chimeraManager.isChimeraLaunched(); } /** @@ -616,7 +326,7 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel * @param getResponse */ @Override - public List executeCommand(final String command, + public List executeCommand(final StructureCommandI command, boolean getResponse) { if (chimeraManager == null || command == null) @@ -626,51 +336,27 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel } List reply = null; // trim command or it may never find a match in the replyLog!! - List lastReply = chimeraManager - .sendChimeraCommand(command.trim(), getResponse); + String cmd = command.getCommand().trim(); + List lastReply = chimeraManager.sendChimeraCommand(cmd, + getResponse); if (getResponse) { reply = lastReply; - if (debug) + if (Console.isDebugEnabled()) { - log("Response from command ('" + command + "') was:\n" + lastReply); + Console.debug( + "Response from command ('" + cmd + "') was:\n" + lastReply); } } - - return reply; - } - - /** - * Send a Chimera command asynchronously in a new thread. If the progress - * message is not null, display this message while the command is executing. - * - * @param command - * @param progressMsg - */ - protected abstract void sendAsynchronousCommand(String command, - String progressMsg); - - /** - * @param command - */ - protected void executeWhenReady(String command) - { - waitForChimera(); - executeCommand(command, false); - waitForChimera(); - } - - private void waitForChimera() - { - while (chimeraManager != null && chimeraManager.isBusy()) + else { - try - { - Thread.sleep(15); - } catch (InterruptedException q) + if (Console.isDebugEnabled()) { + Console.debug("Command executed: " + cmd); } } + + return reply; } @Override @@ -686,8 +372,9 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel } /** - * Construct and send a command to highlight zero, one or more atoms. We do this - * by sending an "rlabel" command to show the residue label at that position. + * Construct and send a command to highlight zero, one or more atoms. We do + * this by sending an "rlabel" command to show the residue label at that + * position. */ @Override public void highlightAtoms(List atoms) @@ -721,13 +408,13 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel first = false; if (forChimeraX) { - cmd.append(cms.get(0).getModelNumber()) - .append("/").append(chain).append(":").append(pdbResNum); + cmd.append(cms.get(0).getModelNumber()).append("/").append(chain) + .append(":").append(pdbResNum); } else { - cmd.append(cms.get(0).getModelNumber()) - .append(":").append(pdbResNum); + cmd.append(cms.get(0).getModelNumber()).append(":") + .append(pdbResNum); if (!chain.equals(" ") && !forChimeraX) { cmd.append(".").append(chain); @@ -745,19 +432,31 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel { return; } - + if (!found) + { + // not a valid residue label command, so clear + cmd.setLength(0); + } /* - * unshow the label for the previous residue + * prepend with command + * to unshow the label for the previous residue */ if (lastHighlightCommand != null) { - chimeraManager.sendChimeraCommand("~" + lastHighlightCommand, false); + cmd.insert(0, ";"); + cmd.insert(0, lastHighlightCommand); + cmd.insert(0, "~"); + } + if (cmd.length() > 0) + { + executeCommand(true, null, new StructureCommand(cmd.toString())); + } + if (found) { - chimeraManager.sendChimeraCommand(command, false); + this.lastHighlightCommand = command; } - this.lastHighlightCommand = command; } /** @@ -768,25 +467,57 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel /* * Ask Chimera for its current selection */ - List selection = chimeraManager.getSelectedResidueSpecs(); + StructureCommandI command = getCommandGenerator().getSelectedResidues(); - /* - * Parse model number, residue and chain for each selected position, - * formatted as #0:123.A or #1.2:87.B (#model.submodel:residue.chain) - */ - List atomSpecs = convertStructureResiduesToAlignment( - selection); + Runnable action = new Runnable() + { + @Override + public void run() + { + List chimeraReply = executeCommand(command, true); - /* - * Broadcast the selection (which may be empty, if the user just cleared all - * selections) - */ - getSsm().mouseOverStructure(atomSpecs); + List selectedResidues = new ArrayList<>(); + if (chimeraReply != null) + { + /* + * expect 0, 1 or more lines of the format either + * Chimera: + * residue id #0:43.A type GLY + * ChimeraX: + * residue id /A:89 name THR index 88 + * We are only interested in the atomspec (third token of the reply) + */ + for (String inputLine : chimeraReply) + { + String[] inputLineParts = inputLine.split("\\s+"); + if (inputLineParts.length >= 5) + { + selectedResidues.add(inputLineParts[2]); + } + } + } + + /* + * Parse model number, residue and chain for each selected position, + * formatted as #0:123.A or #1.2:87.B (#model.submodel:residue.chain) + */ + List atomSpecs = convertStructureResiduesToAlignment( + selectedResidues); + + /* + * Broadcast the selection (which may be empty, if the user just cleared all + * selections) + */ + getSsm().mouseOverStructure(atomSpecs); + + } + }; + new Thread(action).start(); } /** - * Converts a list of Chimera atomspecs to a list of AtomSpec representing the - * corresponding residues (if any) in Jalview + * Converts a list of Chimera(X) atomspecs to a list of AtomSpec representing + * the corresponding residues (if any) in Jalview * * @param structureSelection * @return @@ -794,19 +525,18 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel protected List convertStructureResiduesToAlignment( List structureSelection) { - boolean chimeraX = chimeraManager.isChimeraX(); List atomSpecs = new ArrayList<>(); for (String atomSpec : structureSelection) { try { - AtomSpec spec = AtomSpec.fromChimeraAtomspec(atomSpec, chimeraX); + AtomSpec spec = parseAtomSpec(atomSpec); String pdbfilename = getPdbFileForModel(spec.getModelNumber()); spec.setPdbFile(pdbfilename); atomSpecs.add(spec); } catch (IllegalArgumentException e) { - System.err.println("Failed to parse atomspec: " + atomSpec); + Console.error("Failed to parse atomspec: " + atomSpec); } } return atomSpecs; @@ -838,90 +568,16 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel private void log(String message) { - System.err.println("## Chimera log: " + message); - } - - /** - * Ask Chimera to save its session to the given file. Returns true if - * successful, else false. - * - * @param filepath - * @return - */ - public boolean saveSession(String filepath) - { - if (isChimeraRunning()) - { - /* - * Chimera: https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/save.html - * ChimeraX: https://www.cgl.ucsf.edu/chimerax/docs/user/commands/save.html - */ - String command = isChimeraX() ? "save session " : "save "; - List reply = chimeraManager.sendChimeraCommand(command + filepath, - true); - if (reply.contains("Session written")) - { - return true; - } - else - { - Cache.log - .error("Error saving Chimera session: " + reply.toString()); - } - } - return false; - } - - /** - * Ask Chimera to open a session file. Returns true if successful, else false. - * The filename must have a .py (Chimera) or .cxs (ChimeraX) extension for - * this command to work. - * - * @param filepath - * @return - */ - public boolean openSession(String filepath) - { - /* - * Chimera: https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/open.html - * ChimeraX: https://www.cgl.ucsf.edu/chimerax/docs/user/commands/open.html - */ - executeCommand("open " + filepath, true); - // todo: test for failure - how? - return true; - } - - /** - * Send a 'show' command for all atoms in the currently selected columns - * - * TODO: pull up to abstract structure viewer interface - * - * @param vp - */ - public void highlightSelection(AlignmentViewPanel vp) - { - List cols = vp.getAlignViewport().getColumnSelection() - .getSelected(); - AlignmentI alignment = vp.getAlignment(); - StructureSelectionManager sm = getSsm(); - for (SequenceI seq : alignment.getSequences()) - { - /* - * convert selected columns into sequence positions - */ - int[] positions = new int[cols.size()]; - int i = 0; - for (Integer col : cols) - { - positions[i++] = seq.findPosition(col); - } - sm.highlightStructure(this, seq, positions); - } + jalview.bin.Console.errPrintln("## Chimera log: " + message); } /** * Constructs and send commands to Chimera to set attributes on residues for - * features visible in Jalview + * features visible in Jalview. + *

+ * The syntax is: setattr r <attName> <attValue> <atomSpec> + *

+ * For example: setattr r jv_chain "Ferredoxin-1, Chloroplastic" #0:94.A * * @param avp * @return @@ -929,89 +585,63 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel public int sendFeaturesToViewer(AlignmentViewPanel avp) { // TODO refactor as required to pull up to an interface - String[] files = getStructureFiles(); - if (files == null) - { - return 0; - } - StructureMappingcommandSet commandSet = ChimeraCommands - .getSetAttributeCommandsForFeatures(getSsm(), files, - getSequence(), avp, chimeraManager.isChimeraX()); - String[] commands = commandSet.commands; - if (commands.length > 10) + Map> featureValues = buildFeaturesMap( + avp); + List commands = getCommandGenerator() + .setAttributes(featureValues); + if (commands.size() > 10) { sendCommandsByFile(commands); } else { - for (String command : commands) - { - sendAsynchronousCommand(command, null); - } + executeCommands(commands, false, null); } - return commands.length; + return commands.size(); } /** - * Write commands to a temporary file, and send a command to Chimera to open the - * file as a commands script. For use when sending a large number of separate - * commands would overload the REST interface mechanism. + * Write commands to a temporary file, and send a command to Chimera to open + * the file as a commands script. For use when sending a large number of + * separate commands would overload the REST interface mechanism. * * @param commands */ - protected void sendCommandsByFile(String[] commands) + protected void sendCommandsByFile(List commands) { - boolean toChimeraX = chimeraManager.isChimeraX(); try { - File tmp = File.createTempFile("chim", toChimeraX ? ".cxc" : ".com"); + File tmp = File.createTempFile("chim", getCommandFileExtension()); tmp.deleteOnExit(); PrintWriter out = new PrintWriter(new FileOutputStream(tmp)); - for (String command : commands) + for (StructureCommandI command : commands) { - out.println(command); + out.println(command.getCommand()); } out.flush(); out.close(); String path = tmp.getAbsolutePath(); - String command = "open " + (toChimeraX ? "" : "cmd:") + path; - sendAsynchronousCommand(command, null); + StructureCommandI command = getCommandGenerator() + .openCommandFile(path); + executeCommand(false, null, command); } catch (IOException e) { - System.err.println("Sending commands to Chimera via file failed with " - + e.getMessage()); + jalview.bin.Console.errPrintln( + "Sending commands to Chimera via file failed with " + + e.getMessage()); } } /** - * Get Chimera residues which have the named attribute, find the mapped - * positions in the Jalview sequence(s), and set as sequence features + * Returns the file extension required for a file of commands to be read by + * the structure viewer * - * @param attName - * @param alignmentPanel + * @return */ - public void copyStructureAttributesToFeatures(String attName, - AlignmentViewPanel alignmentPanel) + protected String getCommandFileExtension() { - // todo pull up to AAStructureBindingModel (and interface?) - - /* - * ask Chimera to list residues with the attribute, reporting its value - */ - // this alternative command - // list residues spec ':*/attName' attr attName - // doesn't report 'None' values (which is good), but - // fails for 'average.bfactor' (which is bad): - - String cmd = "list residues attr '" + attName + "'"; - List residues = executeCommand(cmd, true); - - boolean featureAdded = createFeaturesForAttributes(attName, residues); - if (featureAdded) - { - alignmentPanel.getFeatureRenderer().featuresAdded(); - } + return ".com"; } /** @@ -1027,14 +657,13 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel * * @param attName * @param residues - * @return + * @return the number of features added */ - protected boolean createFeaturesForAttributes(String attName, + protected int createFeaturesForAttributes(String attName, List residues) { - boolean featureAdded = false; + int featuresAdded = 0; String featureGroup = getViewerFeatureGroup(); - boolean chimeraX = chimeraManager.isChimeraX(); for (String residue : residues) { @@ -1058,10 +687,10 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel try { - spec = AtomSpec.fromChimeraAtomspec(atomSpec, chimeraX); + spec = parseAtomSpec(atomSpec); } catch (IllegalArgumentException e) { - System.err.println("Problem parsing atomspec " + atomSpec); + Console.error("Problem parsing atomspec " + atomSpec); continue; } @@ -1101,10 +730,13 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel start, end, score, featureGroup); // todo: should SequenceFeature have an explicit property for chain? // note: repeating the action shouldn't duplicate features - featureAdded |= seq.addSequenceFeature(sf); + if (seq.addSequenceFeature(sf)) + { + featuresAdded++; + } } } - return featureAdded; + return featuresAdded; } /** @@ -1120,14 +752,14 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel } @Override - public int getModelNoForFile(String pdbFile) + public String getModelIdForFile(String pdbFile) { List foundModels = chimeraMaps.get(pdbFile); if (foundModels != null && !foundModels.isEmpty()) { - return foundModels.get(0).getModelNumber(); + return String.valueOf(foundModels.get(0).getModelNumber()); } - return -1; + return ""; } /** @@ -1138,23 +770,45 @@ public abstract class JalviewChimeraBinding extends AAStructureBindingModel */ public List getChimeraAttributes() { - List atts = chimeraManager.getAttrList(); - Iterator it = atts.iterator(); - while (it.hasNext()) + List attributes = new ArrayList<>(); + StructureCommandI command = getCommandGenerator() + .listResidueAttributes(); + final List reply = executeCommand(command, true); + if (reply != null) { - if (it.next().startsWith(ChimeraCommands.NAMESPACE_PREFIX)) + for (String inputLine : reply) { - /* - * attribute added from Jalview - exclude it - */ - it.remove(); + String[] lineParts = inputLine.split("\\s"); + if (lineParts.length == 2 && lineParts[0].equals("resattr")) + { + String attName = lineParts[1]; + /* + * exclude attributes added from Jalview + */ + if (!attName.startsWith(ChimeraCommands.NAMESPACE_PREFIX)) + { + attributes.add(attName); + } + } } } - return atts; + return attributes; + } + + /** + * Returns the file extension to use for a saved viewer session file (.py) + * + * @return + */ + @Override + public String getSessionFileExtension() + { + return CHIMERA_SESSION_EXTENSION; } - public boolean isChimeraX() + @Override + public String getHelpURL() { - return chimeraManager.isChimeraX(); + return "https://www.cgl.ucsf.edu/chimera/docs/UsersGuide"; } }