2 * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$)
3 * Copyright (C) $$Year-Rel$$ The Jalview Authors
5 * This file is part of Jalview.
7 * Jalview is free software: you can redistribute it and/or
8 * modify it under the terms of the GNU General Public License
9 * as published by the Free Software Foundation, either version 3
10 * of the License, or (at your option) any later version.
12 * Jalview is distributed in the hope that it will be useful, but
13 * WITHOUT ANY WARRANTY; without even the implied warranty
14 * of MERCHANTABILITY or FITNESS FOR A PARTICULAR
15 * PURPOSE. See the GNU General Public License for more details.
17 * You should have received a copy of the GNU General Public License
18 * along with Jalview. If not, see <http://www.gnu.org/licenses/>.
19 * The Jalview Authors are detailed in the 'AUTHORS' file.
21 package jalview.ext.rbvi.chimera;
23 import jalview.api.AlignmentViewPanel;
24 import jalview.api.structures.JalviewStructureDisplayI;
25 import jalview.bin.Cache;
26 import jalview.datamodel.AlignmentI;
27 import jalview.datamodel.HiddenColumns;
28 import jalview.datamodel.PDBEntry;
29 import jalview.datamodel.SearchResultMatchI;
30 import jalview.datamodel.SearchResultsI;
31 import jalview.datamodel.SequenceFeature;
32 import jalview.datamodel.SequenceI;
33 import jalview.gui.StructureViewer.ViewerType;
34 import jalview.httpserver.AbstractRequestHandler;
35 import jalview.io.DataSourceType;
36 import jalview.structure.AtomSpec;
37 import jalview.structure.StructureCommandsI.SuperposeData;
38 import jalview.structure.StructureSelectionManager;
39 import jalview.structures.models.AAStructureBindingModel;
40 import jalview.util.MessageManager;
43 import java.io.FileOutputStream;
44 import java.io.IOException;
45 import java.io.PrintWriter;
46 import java.net.BindException;
47 import java.util.ArrayList;
48 import java.util.BitSet;
49 import java.util.Collections;
50 import java.util.Iterator;
51 import java.util.LinkedHashMap;
52 import java.util.List;
55 import ext.edu.ucsf.rbvi.strucviz2.ChimeraManager;
56 import ext.edu.ucsf.rbvi.strucviz2.ChimeraModel;
57 import ext.edu.ucsf.rbvi.strucviz2.StructureManager;
58 import ext.edu.ucsf.rbvi.strucviz2.StructureManager.ModelType;
60 public abstract class JalviewChimeraBinding extends AAStructureBindingModel
62 public static final String CHIMERA_FEATURE_GROUP = "Chimera";
64 // Chimera clause to exclude alternate locations in atom selection
65 private static final String NO_ALTLOCS = "&~@.B-Z&~@.2-9";
67 private static final boolean debug = false;
69 private static final String PHOSPHORUS = "P";
71 private static final String ALPHACARBON = "CA";
74 * Object through which we talk to Chimera
76 private ChimeraManager chimeraManager;
79 * Object which listens to Chimera notifications
81 private AbstractRequestHandler chimeraListener;
84 * Map of ChimeraModel objects keyed by PDB full local file name
86 protected Map<String, List<ChimeraModel>> chimeraMaps = new LinkedHashMap<>();
88 String lastHighlightCommand;
90 private Thread chimeraMonitor;
93 * Open a PDB structure file in Chimera and set up mappings from Jalview.
95 * We check if the PDB model id is already loaded in Chimera, if so don't reopen
96 * it. This is the case if Chimera has opened a saved session file.
101 public boolean openFile(PDBEntry pe)
103 String file = pe.getFile();
106 List<ChimeraModel> modelsToMap = new ArrayList<>();
107 List<ChimeraModel> oldList = chimeraManager.getModelList();
108 boolean alreadyOpen = false;
111 * If Chimera already has this model, don't reopen it, but do remap it.
113 for (ChimeraModel open : oldList)
115 if (open.getModelName().equals(pe.getId()))
118 modelsToMap.add(open);
123 * If Chimera doesn't yet have this model, ask it to open it, and retrieve
124 * the model name(s) added by Chimera.
128 chimeraManager.openModel(file, pe.getId(), ModelType.PDB_MODEL);
129 addChimeraModel(pe, modelsToMap);
132 chimeraMaps.put(file, modelsToMap);
134 if (getSsm() != null)
136 getSsm().addStructureViewerListener(this);
139 } catch (Exception q)
141 log("Exception when trying to open model " + file + "\n"
149 * Adds the ChimeraModel corresponding to the given PDBEntry, based on model
150 * name matching PDB id
155 protected void addChimeraModel(PDBEntry pe,
156 List<ChimeraModel> modelsToMap)
159 * Chimera: query for actual models and find the one with
160 * matching model name - already set in viewer.openModel()
162 List<ChimeraModel> newList = chimeraManager.getModelList();
163 // JAL-1728 newList.removeAll(oldList) does not work
164 for (ChimeraModel cm : newList)
166 if (cm.getModelName().equals(pe.getId()))
181 public JalviewChimeraBinding(StructureSelectionManager ssm,
182 PDBEntry[] pdbentry, SequenceI[][] sequenceIs,
183 DataSourceType protocol)
185 super(ssm, pdbentry, sequenceIs, protocol);
186 chimeraManager = new ChimeraManager(new StructureManager(true));
187 chimeraManager.setChimeraX(ViewerType.CHIMERAX.equals(getViewerType()));
188 setStructureCommands(new ChimeraCommands());
192 protected ViewerType getViewerType()
194 return ViewerType.CHIMERA;
198 * Starts a thread that waits for the Chimera process to finish, so that we can
199 * then close the associated resources. This avoids leaving orphaned Chimera
200 * viewer panels in Jalview if the user closes Chimera.
202 protected void startChimeraProcessMonitor()
204 final Process p = chimeraManager.getChimeraProcess();
205 chimeraMonitor = new Thread(new Runnable()
214 JalviewStructureDisplayI display = getViewer();
217 display.closeViewer(false);
219 } catch (InterruptedException e)
221 // exit thread if Chimera Viewer is closed in Jalview
225 chimeraMonitor.start();
229 * Start a dedicated HttpServer to listen for Chimera notifications, and tell it
232 public void startChimeraListener()
236 chimeraListener = new ChimeraListener(this);
237 chimeraManager.startListening(chimeraListener.getUri());
238 } catch (BindException e)
241 "Failed to start Chimera listener: " + e.getMessage());
246 * Close down the Jalview viewer and listener, and (optionally) the associated
249 public void closeViewer(boolean closeChimera)
251 getSsm().removeStructureViewerListener(this, this.getStructureFiles());
254 chimeraManager.exitChimera();
256 if (this.chimeraListener != null)
258 chimeraListener.shutdown();
259 chimeraListener = null;
261 chimeraManager = null;
263 if (chimeraMonitor != null)
265 chimeraMonitor.interrupt();
267 releaseUIResources();
271 * Helper method to construct model spec in Chimera format:
273 * <li>#0 (#1 etc) for a PDB file with no sub-models</li>
274 * <li>#0.1 (#1.1 etc) for a PDB file with sub-models</li>
276 * Note for now we only ever choose the first of multiple models. This
277 * corresponds to the hard-coded Jmol equivalent (compare {1.1}). Refactor in
278 * future if there is a need to select specific sub-models.
283 protected String getModelSpec(int pdbfnum)
285 if (pdbfnum < 0 || pdbfnum >= getPdbCount())
287 return "#" + pdbfnum; // temp hack for ChimeraX
291 * For now, the test for having sub-models is whether multiple Chimera
292 * models are mapped for the PDB file; the models are returned as a response
293 * to the Chimera command 'list models type molecule', see
294 * ChimeraManager.getModelList().
296 List<ChimeraModel> maps = chimeraMaps.get(getStructureFiles()[pdbfnum]);
297 boolean hasSubModels = maps != null && maps.size() > 1;
298 return "#" + String.valueOf(pdbfnum) + (hasSubModels ? ".1" : "");
302 * Launch Chimera, unless an instance linked to this object is already
303 * running. Returns true if Chimera is successfully launched, or already
304 * running, else false.
308 public boolean launchChimera()
310 if (chimeraManager.isChimeraLaunched())
315 boolean launched = chimeraManager.launchChimera(getChimeraPaths());
318 startChimeraProcessMonitor();
322 log("Failed to launch Chimera!");
328 * Returns a list of candidate paths to the Chimera program executable
332 protected List<String> getChimeraPaths()
334 return StructureManager.getChimeraPaths(false);
338 * Answers true if the Chimera process is still running, false if ended or not
343 public boolean isChimeraRunning()
345 return chimeraManager.isChimeraLaunched();
349 * Send a command to Chimera, and optionally log and return any responses.
355 public List<String> executeCommand(final String command,
358 if (chimeraManager == null || command == null)
360 // ? thread running after viewer shut down
363 List<String> reply = null;
364 // trim command or it may never find a match in the replyLog!!
365 List<String> lastReply = chimeraManager
366 .sendChimeraCommand(command.trim(), getResponse);
372 log("Response from command ('" + command + "') was:\n" + lastReply);
382 protected void executeWhenReady(String command)
385 executeCommand(command, false);
389 private void waitForChimera()
391 while (chimeraManager != null && chimeraManager.isBusy())
396 } catch (InterruptedException q)
403 public synchronized String[] getStructureFiles()
405 if (chimeraManager == null)
407 return new String[0];
410 return chimeraMaps.keySet()
411 .toArray(modelFileNames = new String[chimeraMaps.size()]);
415 * Construct and send a command to highlight zero, one or more atoms. We do this
416 * by sending an "rlabel" command to show the residue label at that position.
419 public void highlightAtoms(List<AtomSpec> atoms)
421 if (atoms == null || atoms.size() == 0)
426 boolean forChimeraX = chimeraManager.isChimeraX();
427 StringBuilder cmd = new StringBuilder(128);
428 boolean first = true;
429 boolean found = false;
431 for (AtomSpec atom : atoms)
433 int pdbResNum = atom.getPdbResNum();
434 String chain = atom.getChain();
435 String pdbfile = atom.getPdbFile();
436 List<ChimeraModel> cms = chimeraMaps.get(pdbfile);
437 if (cms != null && !cms.isEmpty())
441 cmd.append(forChimeraX ? "label #" : "rlabel #");
450 cmd.append(cms.get(0).getModelNumber())
451 .append("/").append(chain).append(":").append(pdbResNum);
455 cmd.append(cms.get(0).getModelNumber())
456 .append(":").append(pdbResNum);
457 if (!chain.equals(" ") && !forChimeraX)
459 cmd.append(".").append(chain);
465 String command = cmd.toString();
468 * avoid repeated commands for the same residue
470 if (command.equals(lastHighlightCommand))
476 * unshow the label for the previous residue
478 if (lastHighlightCommand != null)
480 chimeraManager.sendChimeraCommand("~" + lastHighlightCommand, false);
484 chimeraManager.sendChimeraCommand(command, false);
486 this.lastHighlightCommand = command;
490 * Query Chimera for its current selection, and highlight it on the alignment
492 public void highlightChimeraSelection()
495 * Ask Chimera for its current selection
497 List<String> selection = chimeraManager.getSelectedResidueSpecs();
500 * Parse model number, residue and chain for each selected position,
501 * formatted as #0:123.A or #1.2:87.B (#model.submodel:residue.chain)
503 List<AtomSpec> atomSpecs = convertStructureResiduesToAlignment(
507 * Broadcast the selection (which may be empty, if the user just cleared all
510 getSsm().mouseOverStructure(atomSpecs);
514 * Converts a list of Chimera atomspecs to a list of AtomSpec representing the
515 * corresponding residues (if any) in Jalview
517 * @param structureSelection
520 protected List<AtomSpec> convertStructureResiduesToAlignment(
521 List<String> structureSelection)
523 boolean chimeraX = chimeraManager.isChimeraX();
524 List<AtomSpec> atomSpecs = new ArrayList<>();
525 for (String atomSpec : structureSelection)
529 AtomSpec spec = AtomSpec.fromChimeraAtomspec(atomSpec, chimeraX);
530 String pdbfilename = getPdbFileForModel(spec.getModelNumber());
531 spec.setPdbFile(pdbfilename);
533 } catch (IllegalArgumentException e)
535 System.err.println("Failed to parse atomspec: " + atomSpec);
545 protected String getPdbFileForModel(int modelId)
548 * Work out the pdbfilename from the model number
550 String pdbfilename = modelFileNames[0];
551 findfileloop: for (String pdbfile : this.chimeraMaps.keySet())
553 for (ChimeraModel cm : chimeraMaps.get(pdbfile))
555 if (cm.getModelNumber() == modelId)
557 pdbfilename = pdbfile;
565 private void log(String message)
567 System.err.println("## Chimera log: " + message);
571 * Ask Chimera to save its session to the given file. Returns true if
572 * successful, else false.
577 public boolean saveSession(String filepath)
579 if (isChimeraRunning())
582 * Chimera: https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/save.html
583 * ChimeraX: https://www.cgl.ucsf.edu/chimerax/docs/user/commands/save.html
585 String command = getCommandGenerator().saveSession(filepath);
586 List<String> reply = chimeraManager.sendChimeraCommand(command, true);
587 if (reply.contains("Session written"))
594 .error("Error saving Chimera session: " + reply.toString());
601 * Ask Chimera to open a session file. Returns true if successful, else false.
602 * The filename must have a .py (Chimera) or .cxs (ChimeraX) extension for
603 * this command to work.
608 public boolean openSession(String filepath)
611 * Chimera: https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/open.html
612 * ChimeraX: https://www.cgl.ucsf.edu/chimerax/docs/user/commands/open.html
614 executeCommand("open " + filepath, true);
615 // todo: test for failure - how?
620 * Send a 'show' command for all atoms in the currently selected columns
622 * TODO: pull up to abstract structure viewer interface
626 public void highlightSelection(AlignmentViewPanel vp)
628 List<Integer> cols = vp.getAlignViewport().getColumnSelection()
630 AlignmentI alignment = vp.getAlignment();
631 StructureSelectionManager sm = getSsm();
632 for (SequenceI seq : alignment.getSequences())
635 * convert selected columns into sequence positions
637 int[] positions = new int[cols.size()];
639 for (Integer col : cols)
641 positions[i++] = seq.findPosition(col);
643 sm.highlightStructure(this, seq, positions);
648 * Constructs and send commands to Chimera to set attributes on residues for
649 * features visible in Jalview
654 public int sendFeaturesToViewer(AlignmentViewPanel avp)
656 // TODO refactor as required to pull up to an interface
657 String[] files = getStructureFiles();
663 String[] commands = getCommandGenerator()
664 .setAttributesForFeatures(getSsm(), files, getSequence(), avp);
665 if (commands.length > 10)
667 sendCommandsByFile(commands);
671 for (String command : commands)
673 sendAsynchronousCommand(command, null);
676 return commands.length;
680 * Write commands to a temporary file, and send a command to Chimera to open the
681 * file as a commands script. For use when sending a large number of separate
682 * commands would overload the REST interface mechanism.
686 protected void sendCommandsByFile(String[] commands)
690 File tmp = File.createTempFile("chim", getCommandFileExtension());
692 PrintWriter out = new PrintWriter(new FileOutputStream(tmp));
693 for (String command : commands)
695 out.println(command);
699 String path = tmp.getAbsolutePath();
700 String command = getCommandGenerator().openCommandFile(path);
701 sendAsynchronousCommand(command, null);
702 } catch (IOException e)
704 System.err.println("Sending commands to Chimera via file failed with "
710 * Returns the file extension required for a file of commands to be read by
711 * the structure viewer
714 protected String getCommandFileExtension()
720 * Get Chimera residues which have the named attribute, find the mapped
721 * positions in the Jalview sequence(s), and set as sequence features
724 * @param alignmentPanel
726 public void copyStructureAttributesToFeatures(String attName,
727 AlignmentViewPanel alignmentPanel)
729 // todo pull up to AAStructureBindingModel (and interface?)
732 * ask Chimera to list residues with the attribute, reporting its value
734 // this alternative command
735 // list residues spec ':*/attName' attr attName
736 // doesn't report 'None' values (which is good), but
737 // fails for 'average.bfactor' (which is bad):
739 String cmd = "list residues attr '" + attName + "'";
740 List<String> residues = executeCommand(cmd, true);
742 boolean featureAdded = createFeaturesForAttributes(attName, residues);
745 alignmentPanel.getFeatureRenderer().featuresAdded();
750 * Create features in Jalview for the given attribute name and structure
754 * The residue list should be 0, 1 or more reply lines of the format:
755 * residue id #0:5.A isHelix -155.000836316 index 5
757 * residue id #0:6.A isHelix None
764 protected boolean createFeaturesForAttributes(String attName,
765 List<String> residues)
767 boolean featureAdded = false;
768 String featureGroup = getViewerFeatureGroup();
769 boolean chimeraX = chimeraManager.isChimeraX();
771 for (String residue : residues)
773 AtomSpec spec = null;
774 String[] tokens = residue.split(" ");
775 if (tokens.length < 5)
779 String atomSpec = tokens[2];
780 String attValue = tokens[4];
783 * ignore 'None' (e.g. for phi) or 'False' (e.g. for isHelix)
785 if ("None".equalsIgnoreCase(attValue)
786 || "False".equalsIgnoreCase(attValue))
793 spec = AtomSpec.fromChimeraAtomspec(atomSpec, chimeraX);
794 } catch (IllegalArgumentException e)
796 System.err.println("Problem parsing atomspec " + atomSpec);
800 String chainId = spec.getChain();
801 String description = attValue;
802 float score = Float.NaN;
805 score = Float.valueOf(attValue);
806 description = chainId;
807 } catch (NumberFormatException e)
809 // was not a float value
812 String pdbFile = getPdbFileForModel(spec.getModelNumber());
813 spec.setPdbFile(pdbFile);
815 List<AtomSpec> atoms = Collections.singletonList(spec);
818 * locate the mapped position in the alignment (if any)
820 SearchResultsI sr = getSsm()
821 .findAlignmentPositionsForStructurePositions(atoms);
824 * expect one matched alignment position, or none
825 * (if the structure position is not mapped)
827 for (SearchResultMatchI m : sr.getResults())
829 SequenceI seq = m.getSequence();
830 int start = m.getStart();
831 int end = m.getEnd();
832 SequenceFeature sf = new SequenceFeature(attName, description,
833 start, end, score, featureGroup);
834 // todo: should SequenceFeature have an explicit property for chain?
835 // note: repeating the action shouldn't duplicate features
836 featureAdded |= seq.addSequenceFeature(sf);
843 * Answers the feature group name to apply to features created in Jalview from
848 protected String getViewerFeatureGroup()
850 // todo pull up to interface
851 return CHIMERA_FEATURE_GROUP;
855 public int getModelNoForFile(String pdbFile)
857 List<ChimeraModel> foundModels = chimeraMaps.get(pdbFile);
858 if (foundModels != null && !foundModels.isEmpty())
860 return foundModels.get(0).getModelNumber();
866 * Answers a (possibly empty) list of attribute names in Chimera[X], excluding
867 * any which were added from Jalview
871 public List<String> getChimeraAttributes()
873 List<String> atts = chimeraManager.getAttrList();
874 Iterator<String> it = atts.iterator();
877 if (it.next().startsWith(ChimeraCommands.NAMESPACE_PREFIX))
880 * attribute added from Jalview - exclude it
889 * Returns the file extension to use for a saved viewer session file
893 public String getSessionFileExtension()
898 public String getHelpURL()
900 return "https://www.cgl.ucsf.edu/chimera/docs/UsersGuide";