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.AlignViewportI;
24 import jalview.api.AlignmentViewPanel;
25 import jalview.api.structures.JalviewStructureDisplayI;
26 import jalview.bin.Cache;
27 import jalview.datamodel.AlignmentI;
28 import jalview.datamodel.HiddenColumns;
29 import jalview.datamodel.PDBEntry;
30 import jalview.datamodel.SearchResultMatchI;
31 import jalview.datamodel.SearchResultsI;
32 import jalview.datamodel.SequenceFeature;
33 import jalview.datamodel.SequenceI;
34 import jalview.httpserver.AbstractRequestHandler;
35 import jalview.io.DataSourceType;
36 import jalview.schemes.ColourSchemeI;
37 import jalview.schemes.ResidueProperties;
38 import jalview.structure.AtomSpec;
39 import jalview.structure.StructureMappingcommandSet;
40 import jalview.structure.StructureSelectionManager;
41 import jalview.structures.models.AAStructureBindingModel;
42 import jalview.util.MessageManager;
43 import jalview.util.StructureCommands;
45 import java.awt.Color;
47 import java.io.FileOutputStream;
48 import java.io.IOException;
49 import java.io.PrintWriter;
50 import java.net.BindException;
51 import java.util.ArrayList;
52 import java.util.BitSet;
53 import java.util.Collections;
54 import java.util.Hashtable;
55 import java.util.LinkedHashMap;
56 import java.util.List;
59 import ext.edu.ucsf.rbvi.strucviz2.ChimeraManager;
60 import ext.edu.ucsf.rbvi.strucviz2.ChimeraModel;
61 import ext.edu.ucsf.rbvi.strucviz2.StructureManager;
62 import ext.edu.ucsf.rbvi.strucviz2.StructureManager.ModelType;
64 public abstract class JalviewChimeraBinding extends AAStructureBindingModel
66 public static final String CHIMERA_FEATURE_GROUP = "Chimera";
68 // Chimera clause to exclude alternate locations in atom selection
69 private static final String NO_ALTLOCS = "&~@.B-Z&~@.2-9";
71 private static final String COLOURING_CHIMERA = MessageManager
72 .getString("status.colouring_chimera");
74 private static final boolean debug = false;
76 private static final String PHOSPHORUS = "P";
78 private static final String ALPHACARBON = "CA";
81 * lookup map of {pdbId:chain, filePath}
83 private Hashtable<String, String> chainFile = new Hashtable<>();
86 * Object through which we talk to Chimera
88 private ChimeraManager viewer;
91 * Object which listens to Chimera notifications
93 private AbstractRequestHandler chimeraListener;
96 * set if chimera state is being restored from some source - instructs binding
97 * not to apply default display style when structure set is updated for first
100 private boolean loadingFromArchive = false;
103 * flag to indicate if the Chimera viewer should ignore sequence colouring
104 * events from the structure manager because the GUI is still setting up
106 private boolean loadingFinished = true;
109 * Map of ChimeraModel objects keyed by PDB full local file name
111 private Map<String, List<ChimeraModel>> chimeraMaps = new LinkedHashMap<>();
113 String lastHighlightCommand;
116 * incremented every time a load notification is successfully handled -
117 * lightweight mechanism for other threads to detect when they can start
118 * referring to new structures.
120 private long loadNotifiesHandled = 0;
122 private Thread chimeraMonitor;
125 * Open a PDB structure file in Chimera and set up mappings from Jalview.
127 * We check if the PDB model id is already loaded in Chimera, if so don't
128 * reopen it. This is the case if Chimera has opened a saved session file.
133 public boolean openFile(PDBEntry pe)
135 String file = pe.getFile();
138 List<ChimeraModel> modelsToMap = new ArrayList<>();
139 List<ChimeraModel> oldList = viewer.getModelList();
140 boolean alreadyOpen = false;
143 * If Chimera already has this model, don't reopen it, but do remap it.
145 for (ChimeraModel open : oldList)
147 if (open.getModelName().equals(pe.getId()))
150 modelsToMap.add(open);
155 * If Chimera doesn't yet have this model, ask it to open it, and retrieve
156 * the model name(s) added by Chimera.
160 viewer.openModel(file, pe.getId(), ModelType.PDB_MODEL);
161 List<ChimeraModel> newList = viewer.getModelList();
162 // JAL-1728 newList.removeAll(oldList) does not work
163 for (ChimeraModel cm : newList)
165 if (cm.getModelName().equals(pe.getId()))
172 chimeraMaps.put(file, modelsToMap);
174 if (getSsm() != null)
176 getSsm().addStructureViewerListener(this);
179 } catch (Exception q)
181 log("Exception when trying to open model " + file + "\n"
196 public JalviewChimeraBinding(StructureSelectionManager ssm,
197 PDBEntry[] pdbentry, SequenceI[][] sequenceIs,
198 DataSourceType protocol)
200 super(ssm, pdbentry, sequenceIs, protocol);
201 viewer = new ChimeraManager(new StructureManager(true));
205 * Starts a thread that waits for the Chimera process to finish, so that we
206 * can then close the associated resources. This avoids leaving orphaned
207 * Chimera viewer panels in Jalview if the user closes Chimera.
209 protected void startChimeraProcessMonitor()
211 final Process p = viewer.getChimeraProcess();
212 chimeraMonitor = new Thread(new Runnable()
221 JalviewStructureDisplayI display = getViewer();
224 display.closeViewer(false);
226 } catch (InterruptedException e)
228 // exit thread if Chimera Viewer is closed in Jalview
232 chimeraMonitor.start();
236 * Start a dedicated HttpServer to listen for Chimera notifications, and tell
237 * it to start listening
239 public void startChimeraListener()
243 chimeraListener = new ChimeraListener(this);
244 viewer.startListening(chimeraListener.getUri());
245 } catch (BindException e)
248 "Failed to start Chimera listener: " + e.getMessage());
253 * Close down the Jalview viewer and listener, and (optionally) the associated
256 public void closeViewer(boolean closeChimera)
258 getSsm().removeStructureViewerListener(this, this.getStructureFiles());
261 viewer.exitChimera();
263 if (this.chimeraListener != null)
265 chimeraListener.shutdown();
266 chimeraListener = null;
270 if (chimeraMonitor != null)
272 chimeraMonitor.interrupt();
274 releaseUIResources();
278 public void colourByChain()
280 colourBySequence = false;
281 sendAsynchronousCommand("rainbow chain", COLOURING_CHIMERA);
285 * Constructs and sends a Chimera command to colour by charge
287 * <li>Aspartic acid and Glutamic acid (negative charge) red</li>
288 * <li>Lysine and Arginine (positive charge) blue</li>
289 * <li>Cysteine - yellow</li>
290 * <li>all others - white</li>
294 public void colourByCharge()
296 colourBySequence = false;
297 String command = "color white;color red ::ASP;color red ::GLU;color blue ::LYS;color blue ::ARG;color yellow ::CYS";
298 sendAsynchronousCommand(command, COLOURING_CHIMERA);
305 public String superposeStructures(AlignmentI[] _alignment,
306 int[] _refStructure, HiddenColumns[] _hiddenCols)
308 StringBuilder allComs = new StringBuilder(128);
309 String[] files = getStructureFiles();
311 if (!waitForFileLoad(files))
317 StringBuilder selectioncom = new StringBuilder(256);
318 for (int a = 0; a < _alignment.length; a++)
320 int refStructure = _refStructure[a];
321 AlignmentI alignment = _alignment[a];
322 HiddenColumns hiddenCols = _hiddenCols[a];
324 if (refStructure >= files.length)
326 System.err.println("Ignoring invalid reference structure value "
332 * 'matched' bit i will be set for visible alignment columns i where
333 * all sequences have a residue with a mapping to the PDB structure
335 BitSet matched = new BitSet();
336 for (int m = 0; m < alignment.getWidth(); m++)
338 if (hiddenCols == null || hiddenCols.isVisible(m))
344 SuperposeData[] structures = new SuperposeData[files.length];
345 for (int f = 0; f < files.length; f++)
347 structures[f] = new SuperposeData(alignment.getWidth());
351 * Calculate the superposable alignment columns ('matched'), and the
352 * corresponding structure residue positions (structures.pdbResNo)
354 int candidateRefStructure = findSuperposableResidues(alignment,
355 matched, structures);
356 if (refStructure < 0)
359 * If no reference structure was specified, pick the first one that has
360 * a mapping in the alignment
362 refStructure = candidateRefStructure;
365 int nmatched = matched.cardinality();
368 return MessageManager.formatMessage("label.insufficient_residues",
373 * Generate select statements to select regions to superimpose structures
375 String[] selcom = new String[files.length];
376 for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++)
378 String chainCd = "." + structures[pdbfnum].chain;
381 StringBuilder molsel = new StringBuilder();
383 int nextColumnMatch = matched.nextSetBit(0);
384 while (nextColumnMatch != -1)
386 int pdbResNum = structures[pdbfnum].pdbResNo[nextColumnMatch];
387 if (lpos != pdbResNum - 1)
390 * discontiguous - append last residue now
394 molsel.append(String.valueOf(lpos));
395 molsel.append(chainCd);
403 * extending a contiguous run
408 * start the range selection
410 molsel.append(String.valueOf(lpos));
416 nextColumnMatch = matched.nextSetBit(nextColumnMatch + 1);
420 * and terminate final selection
424 molsel.append(String.valueOf(lpos));
425 molsel.append(chainCd);
427 if (molsel.length() > 1)
429 selcom[pdbfnum] = molsel.toString();
430 selectioncom.append("#").append(String.valueOf(pdbfnum))
432 selectioncom.append(selcom[pdbfnum]);
433 selectioncom.append(" ");
434 if (pdbfnum < files.length - 1)
436 selectioncom.append("| ");
441 selcom[pdbfnum] = null;
445 StringBuilder command = new StringBuilder(256);
446 for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++)
448 if (pdbfnum == refStructure || selcom[pdbfnum] == null
449 || selcom[refStructure] == null)
453 if (command.length() > 0)
459 * Form Chimera match command, from the 'new' structure to the
460 * 'reference' structure e.g. (50 residues, chain B/A, alphacarbons):
462 * match #1:1-30.B,81-100.B@CA #0:21-40.A,61-90.A@CA
465 * https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/match.html
467 command.append("match ").append(getModelSpec(pdbfnum))
469 command.append(selcom[pdbfnum]);
470 command.append("@").append(
471 structures[pdbfnum].isRna ? PHOSPHORUS : ALPHACARBON);
472 // JAL-1757 exclude alternate CA locations
473 command.append(NO_ALTLOCS);
474 command.append(" ").append(getModelSpec(refStructure)).append(":");
475 command.append(selcom[refStructure]);
476 command.append("@").append(
477 structures[refStructure].isRna ? PHOSPHORUS : ALPHACARBON);
478 command.append(NO_ALTLOCS);
480 if (selectioncom.length() > 0)
484 System.out.println("Select regions:\n" + selectioncom.toString());
486 "Superimpose command(s):\n" + command.toString());
488 allComs/*.append("~display all; chain @CA|P; ribbon ")
489 .append(selectioncom.toString())*/
490 .append(";" + command.toString());
495 if (selectioncom.length() > 0)
497 // TODO: visually distinguish regions that were superposed
498 if (selectioncom.substring(selectioncom.length() - 1).equals("|"))
500 selectioncom.setLength(selectioncom.length() - 1);
504 System.out.println("Select regions:\n" + selectioncom.toString());
506 allComs.append("; ~display "); // all");
507 if (!isShowAlignmentOnly())
509 allComs.append("; ribbon; chain @CA|P");
513 allComs.append("; ~ribbon");
515 allComs.append("; ribbon ").append(selectioncom.toString())
517 List<String> chimeraReplies = sendChimeraCommand(allComs.toString(),
519 for (String reply : chimeraReplies)
521 String lowerCase = reply.toLowerCase();
522 if (lowerCase.contains("unequal numbers of atoms")
523 || lowerCase.contains("at least"))
533 * Helper method to construct model spec in Chimera format:
535 * <li>#0 (#1 etc) for a PDB file with no sub-models</li>
536 * <li>#0.1 (#1.1 etc) for a PDB file with sub-models</li>
538 * Note for now we only ever choose the first of multiple models. This
539 * corresponds to the hard-coded Jmol equivalent (compare {1.1}). Refactor in
540 * future if there is a need to select specific sub-models.
546 public String getModelSpec(int pdbfnum)
549 * For now, the test for having sub-models is whether multiple Chimera
550 * models are mapped for the PDB file; the models are returned as a response
551 * to the Chimera command 'list models type molecule', see
552 * ChimeraManager.getModelList().
554 String[] structureFiles = getStructureFiles();
555 if (pdbfnum < 0 || pdbfnum >= structureFiles.length)
560 List<ChimeraModel> maps = chimeraMaps.get(structureFiles[pdbfnum]);
561 boolean hasSubModels = maps != null && maps.size() > 1;
562 String spec = "#" + String.valueOf(pdbfnum);
563 return hasSubModels ? spec + ".1" : spec;
567 * Launch Chimera, unless an instance linked to this object is already
568 * running. Returns true if Chimera is successfully launched, or already
569 * running, else false.
573 public boolean launchChimera()
575 if (viewer.isChimeraLaunched())
580 boolean launched = viewer
581 .launchChimera(StructureManager.getChimeraPaths());
584 startChimeraProcessMonitor();
588 log("Failed to launch Chimera!");
594 * Answers true if the Chimera process is still running, false if ended or not
599 public boolean isChimeraRunning()
601 return viewer.isChimeraLaunched();
605 * Send a command to Chimera, and optionally log and return any responses.
607 * Does nothing, and returns null, if the command is the same as the last one
613 public List<String> sendChimeraCommand(final String command,
618 // ? thread running after viewer shut down
621 List<String> reply = null;
622 viewerCommandHistory(false);
623 if (true /*lastCommand == null || !lastCommand.equals(command)*/)
625 // trim command or it may never find a match in the replyLog!!
626 List<String> lastReply = viewer.sendChimeraCommand(command.trim(),
633 log("Response from command ('" + command + "') was:\n"
638 viewerCommandHistory(true);
644 * Send a Chimera command asynchronously in a new thread. If the progress
645 * message is not null, display this message while the command is executing.
650 protected abstract void sendAsynchronousCommand(String command,
654 * Constructs a set of colour commands and sends them to the structure viewer
659 protected void colourBySequence(AlignmentViewPanel viewPanel)
661 Map<Object, AtomSpecModel> colourMap = StructureCommands
662 .buildColoursMap(this, viewPanel);
664 String[] commands = ChimeraCommands
665 .getColourBySequenceCommand(colourMap, this);
667 for (String command : commands)
669 sendAsynchronousCommand(command, COLOURING_CHIMERA);
676 protected void executeWhenReady(String command)
679 sendChimeraCommand(command, false);
683 private void waitForChimera()
685 while (viewer != null && viewer.isBusy())
690 } catch (InterruptedException q)
696 // End StructureListener
697 // //////////////////////////
700 * instruct the Jalview binding to update the pdbentries vector if necessary
701 * prior to matching the viewer's contents to the list of structure files
702 * Jalview knows about.
704 public abstract void refreshPdbEntries();
707 * map between index of model filename returned from getPdbFile and the first
708 * index of models from this file in the viewer. Note - this is not trimmed -
709 * use getPdbFile to get number of unique models.
711 private int _modelFileNameMap[];
713 // ////////////////////////////////
714 // /StructureListener
716 public synchronized String[] getStructureFiles()
720 return new String[0];
723 return chimeraMaps.keySet()
724 .toArray(modelFileNames = new String[chimeraMaps.size()]);
728 * Construct and send a command to highlight zero, one or more atoms. We do
729 * this by sending an "rlabel" command to show the residue label at that
733 public void highlightAtoms(List<AtomSpec> atoms)
735 if (atoms == null || atoms.size() == 0)
740 StringBuilder cmd = new StringBuilder(128);
741 boolean first = true;
742 boolean found = false;
744 for (AtomSpec atom : atoms)
746 int pdbResNum = atom.getPdbResNum();
747 String chain = atom.getChain();
748 String pdbfile = atom.getPdbFile();
749 List<ChimeraModel> cms = chimeraMaps.get(pdbfile);
750 if (cms != null && !cms.isEmpty())
754 cmd.append("rlabel #").append(cms.get(0).getModelNumber())
762 cmd.append(pdbResNum);
763 if (!chain.equals(" "))
765 cmd.append(".").append(chain);
770 String command = cmd.toString();
773 * avoid repeated commands for the same residue
775 if (command.equals(lastHighlightCommand))
781 * unshow the label for the previous residue
783 if (lastHighlightCommand != null)
785 viewer.sendChimeraCommand("~" + lastHighlightCommand, false);
789 viewer.sendChimeraCommand(command, false);
791 this.lastHighlightCommand = command;
795 * Query Chimera for its current selection, and highlight it on the alignment
797 public void highlightChimeraSelection()
800 * Ask Chimera for its current selection
802 List<String> selection = viewer.getSelectedResidueSpecs();
805 * Parse model number, residue and chain for each selected position,
806 * formatted as #0:123.A or #1.2:87.B (#model.submodel:residue.chain)
808 List<AtomSpec> atomSpecs = convertStructureResiduesToAlignment(
812 * Broadcast the selection (which may be empty, if the user just cleared all
815 getSsm().mouseOverStructure(atomSpecs);
819 * Converts a list of Chimera atomspecs to a list of AtomSpec representing the
820 * corresponding residues (if any) in Jalview
822 * @param structureSelection
825 protected List<AtomSpec> convertStructureResiduesToAlignment(
826 List<String> structureSelection)
828 List<AtomSpec> atomSpecs = new ArrayList<>();
829 for (String atomSpec : structureSelection)
833 AtomSpec spec = AtomSpec.fromChimeraAtomspec(atomSpec);
834 String pdbfilename = getPdbFileForModel(spec.getModelNumber());
835 spec.setPdbFile(pdbfilename);
837 } catch (IllegalArgumentException e)
839 System.err.println("Failed to parse atomspec: " + atomSpec);
849 protected String getPdbFileForModel(int modelId)
852 * Work out the pdbfilename from the model number
854 String pdbfilename = modelFileNames[0];
855 findfileloop: for (String pdbfile : this.chimeraMaps.keySet())
857 for (ChimeraModel cm : chimeraMaps.get(pdbfile))
859 if (cm.getModelNumber() == modelId)
861 pdbfilename = pdbfile;
869 private void log(String message)
871 System.err.println("## Chimera log: " + message);
874 private void viewerCommandHistory(boolean enable)
876 // log("(Not yet implemented) History "
877 // + ((debug || enable) ? "on" : "off"));
880 public long getLoadNotifiesHandled()
882 return loadNotifiesHandled;
886 public void setJalviewColourScheme(ColourSchemeI cs)
888 colourBySequence = false;
895 // Chimera expects RGB values in the range 0-1
896 final double normalise = 255D;
897 viewerCommandHistory(false);
898 StringBuilder command = new StringBuilder(128);
900 List<String> residueSet = ResidueProperties.getResidues(isNucleotide(),
902 for (String resName : residueSet)
904 char res = resName.length() == 3
905 ? ResidueProperties.getSingleCharacterCode(resName)
907 Color col = cs.findColour(res, 0, null, null, 0f);
908 command.append("color ")
909 .append(String.valueOf(col.getRed() / normalise)).append(",")
910 .append(String.valueOf(col.getGreen() / normalise))
911 .append(",").append(String.valueOf(col.getBlue() / normalise))
912 .append(" ::").append(resName).append(";");
915 sendAsynchronousCommand(command.toString(), COLOURING_CHIMERA);
916 viewerCommandHistory(true);
920 * called when the binding thinks the UI needs to be refreshed after a Chimera
921 * state change. this could be because structures were loaded, or because an
922 * error has occurred.
924 public abstract void refreshGUI();
927 public void setLoadingFromArchive(boolean loadingFromArchive)
929 this.loadingFromArchive = loadingFromArchive;
934 * @return true if Chimeral is still restoring state or loading is still going
935 * on (see setFinsihedLoadingFromArchive)
938 public boolean isLoadingFromArchive()
940 return loadingFromArchive && !loadingFinished;
944 * modify flag which controls if sequence colouring events are honoured by the
945 * binding. Should be true for normal operation
947 * @param finishedLoading
950 public void setFinishedLoadingFromArchive(boolean finishedLoading)
952 loadingFinished = finishedLoading;
956 * Send the Chimera 'background solid <color>" command.
959 * ://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/background
964 public void setBackgroundColour(Color col)
966 viewerCommandHistory(false);
967 double normalise = 255D;
968 final String command = "background solid " + col.getRed() / normalise
969 + "," + col.getGreen() / normalise + ","
970 + col.getBlue() / normalise + ";";
971 viewer.sendChimeraCommand(command, false);
972 viewerCommandHistory(true);
976 * Ask Chimera to save its session to the given file. Returns true if
977 * successful, else false.
982 public boolean saveSession(String filepath)
984 if (isChimeraRunning())
986 List<String> reply = viewer.sendChimeraCommand("save " + filepath,
988 if (reply.contains("Session written"))
995 .error("Error saving Chimera session: " + reply.toString());
1002 * Ask Chimera to open a session file. Returns true if successful, else false.
1003 * The filename must have a .py extension for this command to work.
1008 public boolean openSession(String filepath)
1010 sendChimeraCommand("open " + filepath, true);
1011 // todo: test for failure - how?
1016 * Send a 'focus' command to Chimera to recentre the visible display
1019 public void focusView()
1021 sendChimeraCommand("focus", false);
1025 * Send a 'show' command for all atoms in the currently selected columns
1027 * TODO: pull up to abstract structure viewer interface
1031 public void highlightSelection(AlignmentViewPanel vp)
1033 List<Integer> cols = vp.getAlignViewport().getColumnSelection()
1035 AlignmentI alignment = vp.getAlignment();
1036 StructureSelectionManager sm = getSsm();
1037 for (SequenceI seq : alignment.getSequences())
1040 * convert selected columns into sequence positions
1042 int[] positions = new int[cols.size()];
1044 for (Integer col : cols)
1046 positions[i++] = seq.findPosition(col);
1048 sm.highlightStructure(this, seq, positions);
1053 * Constructs and send commands to Chimera to set attributes on residues for
1054 * features visible in Jalview
1059 public int sendFeaturesToViewer(AlignmentViewPanel avp)
1061 // TODO refactor as required to pull up to an interface
1062 AlignmentI alignment = avp.getAlignment();
1064 String[] files = getStructureFiles();
1070 StructureMappingcommandSet commandSet = ChimeraCommands
1071 .getSetAttributeCommandsForFeatures(avp, this);
1072 String[] commands = commandSet.commands;
1073 if (commands.length > 10)
1075 sendCommandsByFile(commands);
1079 for (String command : commands)
1081 sendAsynchronousCommand(command, null);
1084 return commands.length;
1088 * Write commands to a temporary file, and send a command to Chimera to open
1089 * the file as a commands script. For use when sending a large number of
1090 * separate commands would overload the REST interface mechanism.
1094 protected void sendCommandsByFile(String[] commands)
1098 File tmp = File.createTempFile("chim", ".com");
1100 PrintWriter out = new PrintWriter(new FileOutputStream(tmp));
1101 for (String command : commands)
1103 out.println(command);
1107 String path = tmp.getAbsolutePath();
1108 sendAsynchronousCommand("open cmd:" + path, null);
1109 } catch (IOException e)
1111 System.err.println("Sending commands to Chimera via file failed with "
1117 * Get Chimera residues which have the named attribute, find the mapped
1118 * positions in the Jalview sequence(s), and set as sequence features
1121 * @param alignmentPanel
1123 public void copyStructureAttributesToFeatures(String attName,
1124 AlignmentViewPanel alignmentPanel)
1126 // todo pull up to AAStructureBindingModel (and interface?)
1129 * ask Chimera to list residues with the attribute, reporting its value
1131 // this alternative command
1132 // list residues spec ':*/attName' attr attName
1133 // doesn't report 'None' values (which is good), but
1134 // fails for 'average.bfactor' (which is bad):
1136 String cmd = "list residues attr '" + attName + "'";
1137 List<String> residues = sendChimeraCommand(cmd, true);
1139 boolean featureAdded = createFeaturesForAttributes(attName, residues);
1142 alignmentPanel.getFeatureRenderer().featuresAdded();
1147 * Create features in Jalview for the given attribute name and structure
1151 * The residue list should be 0, 1 or more reply lines of the format:
1152 * residue id #0:5.A isHelix -155.000836316 index 5
1154 * residue id #0:6.A isHelix None
1161 protected boolean createFeaturesForAttributes(String attName,
1162 List<String> residues)
1164 boolean featureAdded = false;
1165 String featureGroup = getViewerFeatureGroup();
1167 for (String residue : residues)
1169 AtomSpec spec = null;
1170 String[] tokens = residue.split(" ");
1171 if (tokens.length < 5)
1175 String atomSpec = tokens[2];
1176 String attValue = tokens[4];
1179 * ignore 'None' (e.g. for phi) or 'False' (e.g. for isHelix)
1181 if ("None".equalsIgnoreCase(attValue)
1182 || "False".equalsIgnoreCase(attValue))
1189 spec = AtomSpec.fromChimeraAtomspec(atomSpec);
1190 } catch (IllegalArgumentException e)
1192 System.err.println("Problem parsing atomspec " + atomSpec);
1196 String chainId = spec.getChain();
1197 String description = attValue;
1198 float score = Float.NaN;
1201 score = Float.valueOf(attValue);
1202 description = chainId;
1203 } catch (NumberFormatException e)
1205 // was not a float value
1208 String pdbFile = getPdbFileForModel(spec.getModelNumber());
1209 spec.setPdbFile(pdbFile);
1211 List<AtomSpec> atoms = Collections.singletonList(spec);
1214 * locate the mapped position in the alignment (if any)
1216 SearchResultsI sr = getSsm()
1217 .findAlignmentPositionsForStructurePositions(atoms);
1220 * expect one matched alignment position, or none
1221 * (if the structure position is not mapped)
1223 for (SearchResultMatchI m : sr.getResults())
1225 SequenceI seq = m.getSequence();
1226 int start = m.getStart();
1227 int end = m.getEnd();
1228 SequenceFeature sf = new SequenceFeature(attName, description,
1229 start, end, score, featureGroup);
1230 // todo: should SequenceFeature have an explicit property for chain?
1231 // note: repeating the action shouldn't duplicate features
1232 featureAdded |= seq.addSequenceFeature(sf);
1235 return featureAdded;
1239 * Answers the feature group name to apply to features created in Jalview from
1240 * Chimera attributes
1244 protected String getViewerFeatureGroup()
1246 // todo pull up to interface
1247 return CHIMERA_FEATURE_GROUP;
1250 public Hashtable<String, String> getChainFile()
1255 public List<ChimeraModel> getChimeraModelByChain(String chain)
1257 return chimeraMaps.get(chainFile.get(chain));
1260 public int getModelNoForChain(String chain)
1262 List<ChimeraModel> foundModels = getChimeraModelByChain(chain);
1263 if (foundModels != null && !foundModels.isEmpty())
1265 return foundModels.get(0).getModelNumber();
1271 public void showStructures(AlignViewportI av, boolean refocus)
1273 String string = buildShowStructuresCommand(av, refocus);
1274 sendChimeraCommand(string, false);
1278 * Builds a command to show parts of the structure, depending on whether
1280 * <li>all structures or regions mapped to alignment only are shown</li>
1281 * <li>all chains or only selected chains are shown</li>
1288 protected String buildShowStructuresCommand(AlignViewportI av,
1291 StringBuilder cmd = new StringBuilder(128);
1292 cmd.append("~display");
1294 if (isShowAlignmentOnly())
1296 AtomSpecModel model = getShownResidues(av);
1297 String atomSpec = ChimeraCommands.getAtomSpec(model, this);
1298 if (!atomSpec.isEmpty())
1300 cmd.append("; ~ribbon; ribbon ").append(atomSpec);
1305 cmd.append("; ribbon");
1309 * hide any chains selected not to be shown
1311 for (String pdbChain : chainsToHide)
1313 String chainId = pdbChain.split(":")[1];
1314 int modelNo = getModelNoForChain(pdbChain);
1317 cmd.append("; ~ribbon #").append(String.valueOf(modelNo))
1318 .append(":.").append(chainId);
1323 cmd.append("; focus");
1325 return cmd.toString();
1329 public int getModelForPdbFile(String fileName, int fileIndex)
1331 if (chimeraMaps.containsKey(fileName))
1333 List<ChimeraModel> models = chimeraMaps.get(fileName);
1334 if (!models.isEmpty())
1336 return models.get(0).getModelNumber();