X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;f=src%2Fjalview%2Fext%2Frbvi%2Fchimera%2FJalviewChimeraBinding.java;h=9d1ed43df1ef8b06d9050f97bfeffbe9ed31b971;hb=be32c14cd8e48fe0a207cd7030cb9cd46f894678;hp=9b9c239fd8808fb362ad1b2d325308d223c6c7b5;hpb=ab43013b7e357b84b4abade0dba949668dfb2a0e;p=jalview.git diff --git a/src/jalview/ext/rbvi/chimera/JalviewChimeraBinding.java b/src/jalview/ext/rbvi/chimera/JalviewChimeraBinding.java index 9b9c239..9d1ed43 100644 --- a/src/jalview/ext/rbvi/chimera/JalviewChimeraBinding.java +++ b/src/jalview/ext/rbvi/chimera/JalviewChimeraBinding.java @@ -1,6 +1,6 @@ /* - * Jalview - A Sequence Alignment Editor and Viewer (Version 2.8.2b1) - * Copyright (C) 2014 The Jalview Authors + * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$) + * Copyright (C) $$Year-Rel$$ The Jalview Authors * * This file is part of Jalview. * @@ -23,26 +23,22 @@ package jalview.ext.rbvi.chimera; import jalview.api.AlignmentViewPanel; import jalview.api.FeatureRenderer; import jalview.api.SequenceRenderer; -import jalview.api.SequenceStructureBinding; -import jalview.api.StructureSelectionManagerProvider; +import jalview.bin.Cache; import jalview.datamodel.AlignmentI; import jalview.datamodel.ColumnSelection; import jalview.datamodel.PDBEntry; import jalview.datamodel.SequenceI; -import jalview.io.AppletFormatAdapter; import jalview.schemes.ColourSchemeI; import jalview.schemes.ResidueProperties; -import jalview.structure.StructureListener; import jalview.structure.StructureMapping; +import jalview.structure.StructureMappingcommandSet; import jalview.structure.StructureSelectionManager; -import jalview.structures.models.SequenceStructureBindingModel; +import jalview.structures.models.AAStructureBindingModel; +import jalview.util.Comparison; import jalview.util.MessageManager; import java.awt.Color; -import java.awt.event.ComponentEvent; -import java.io.File; import java.util.ArrayList; -import java.util.Enumeration; import java.util.HashMap; import java.util.LinkedHashMap; import java.util.List; @@ -53,11 +49,11 @@ import ext.edu.ucsf.rbvi.strucviz2.ChimeraModel; import ext.edu.ucsf.rbvi.strucviz2.StructureManager; import ext.edu.ucsf.rbvi.strucviz2.StructureManager.ModelType; -public abstract class JalviewChimeraBinding extends - SequenceStructureBindingModel implements StructureListener, - SequenceStructureBinding, StructureSelectionManagerProvider - +public abstract class JalviewChimeraBinding extends AAStructureBindingModel { + + private static final boolean debug = false; + private static final String PHOSPHORUS = "P"; private static final String ALPHACARBON = "CA"; @@ -66,130 +62,113 @@ public abstract class JalviewChimeraBinding extends private ChimeraManager viewer; - /** + /* * set if chimera state is being restored from some source - instructs binding * not to apply default display style when structure set is updated for first * time. */ private boolean loadingFromArchive = false; - /** - * second flag to indicate if the Chimera viewer should ignore sequence - * colouring events from the structure manager because the GUI is still - * setting up + /* + * flag to indicate if the Chimera viewer should ignore sequence colouring + * events from the structure manager because the GUI is still setting up */ private boolean loadingFinished = true; - /** + /* * state flag used to check if the Chimera viewer's paint method can be called */ private boolean finishedInit = false; - public boolean isFinishedInit() - { - return finishedInit; - } - - public void setFinishedInit(boolean finishedInit) - { - this.finishedInit = finishedInit; - } + private List atomsPicked = new ArrayList(); - boolean allChainsSelected = false; - - /** - * when true, try to search the associated datamodel for sequences that are - * associated with any unknown structures in the Chimera view. - */ - private boolean associateNewStructs = false; - - List atomsPicked = new ArrayList(); - - public List chainNames; + private List chainNames; private Map chainFile; - /** - * array of target chains for sequences - tied to pdbentry and sequence[] - */ - protected String[][] chains; + public String fileLoadingError; - boolean colourBySequence = true; + /* + * Map of ChimeraModel objects keyed by PDB full local file name + */ + private Map> chimeraMaps = new LinkedHashMap>(); - StringBuffer eval = new StringBuffer(); + /* + * the default or current model displayed if the model cannot be identified + * from the selection message + */ + private int frameNo = 0; - public String fileLoadingError; + private String lastCommand; - private Map> chimmaps = new LinkedHashMap>(); + private String lastMessage; - private List mdlToFile = new ArrayList(); + private boolean loadedInline; /** - * the default or current model displayed if the model cannot be identified - * from the selection message + * current set of model filenames loaded */ - int frameNo = 0; - - String lastCommand; + String[] modelFileNames = null; - String lastMessage; + String lastMousedOverAtomSpec; - boolean loadedInline; + private List lastReply; + /** + * 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. + * + * @param pe + * @return + */ public boolean openFile(PDBEntry pe) { String file = pe.getFile(); try { + List modelsToMap = new ArrayList(); List oldList = viewer.getModelList(); - viewer.openModel(file, pe.getId(), ModelType.PDB_MODEL); - List newList = viewer.getModelList(); - if (oldList.size() < newList.size()) + boolean alreadyOpen = false; + + /* + * If Chimera already has this model, don't reopen it, but do remap it. + */ + for (ChimeraModel open : oldList) { - while (oldList.size() > 0) - { - oldList.remove(0); - newList.remove(0); - } - chimmaps.put(file, newList); - for (ChimeraModel cm : newList) + if (open.getModelName().equals(pe.getId())) { - while (mdlToFile.size() < 1 + cm.getModelNumber()) - { - mdlToFile.add(new String("")); - } - mdlToFile.set(cm.getModelNumber(), file); + alreadyOpen = true; + modelsToMap.add(open); } + } - File fl = new File(file); - String protocol = AppletFormatAdapter.URL; - try - { - if (fl.exists()) - { - protocol = AppletFormatAdapter.FILE; - } - } catch (Exception e) - { - } catch (Error e) - { - } - // Explicitly map to the filename used by Chimera ; - // pdbentry[pe].getFile(), protocol); + /* + * If Chimera doesn't yet have this model, ask it to open it, and retrieve + * the model names added by Chimera. + */ + if (!alreadyOpen) + { + viewer.openModel(file, pe.getId(), ModelType.PDB_MODEL); + modelsToMap = viewer.getModelList(); + modelsToMap.removeAll(oldList); + } + + chimeraMaps.put(file, modelsToMap); - if (ssm != null) + if (getSsm() != null) + { + getSsm().addStructureViewerListener(this); + // ssm.addSelectionListener(this); + FeatureRenderer fr = getFeatureRenderer(null); + if (fr != null) { - ssm.addStructureViewerListener(this); - // ssm.addSelectionListener(this); - FeatureRenderer fr = getFeatureRenderer(null); - if (fr != null) - { - fr.featuresAdded(); - } - refreshGUI(); + fr.featuresAdded(); } - return true; + refreshGUI(); } + return true; } catch (Exception q) { log("Exception when trying to open model " + file + "\n" @@ -200,50 +179,34 @@ public abstract class JalviewChimeraBinding extends } /** - * current set of model filenames loaded - */ - String[] modelFileNames = null; - - public PDBEntry[] pdbentry; - - /** - * datasource protocol for access to PDBEntrylatest - */ - String protocol = null; - - StringBuffer resetLastRes = new StringBuffer(); - - /** - * sequences mapped to each pdbentry + * Constructor + * + * @param ssm + * @param pdbentry + * @param sequenceIs + * @param chains + * @param protocol */ - public SequenceI[][] sequence; - - public StructureSelectionManager ssm; - - private List lastReply; - public JalviewChimeraBinding(StructureSelectionManager ssm, PDBEntry[] pdbentry, SequenceI[][] sequenceIs, String[][] chains, String protocol) { - this.ssm = ssm; - this.sequence = sequenceIs; - this.chains = chains; - this.pdbentry = pdbentry; - this.protocol = protocol; - if (chains == null) - { - this.chains = new String[pdbentry.length][]; - } + super(ssm, pdbentry, sequenceIs, chains, protocol); viewer = new ChimeraManager( csm = new ext.edu.ucsf.rbvi.strucviz2.StructureManager(true)); } + /** + * Constructor + * + * @param ssm + * @param theViewer + */ public JalviewChimeraBinding(StructureSelectionManager ssm, - ChimeraManager viewer2) + ChimeraManager theViewer) { - this.ssm = ssm; - viewer = viewer2; + super(ssm, null); + viewer = theViewer; csm = viewer.getStructureManager(); } @@ -256,34 +219,7 @@ public abstract class JalviewChimeraBinding extends */ public String getViewerTitle(boolean verbose) { - if (sequence == null || pdbentry == null || sequence.length < 1 - || pdbentry.length < 1 || sequence[0].length < 1) - { - return ("Jalview Chimera Window"); - } - // TODO: give a more informative title when multiple structures are - // displayed. - StringBuilder title = new StringBuilder(64); - title.append("Chimera view for " + sequence[0][0].getName() + ":" - + pdbentry[0].getId()); - - if (verbose) - { - if (pdbentry[0].getProperty() != null) - { - if (pdbentry[0].getProperty().get("method") != null) - { - title.append(" Method: "); - title.append(pdbentry[0].getProperty().get("method")); - } - if (pdbentry[0].getProperty().get("chains") != null) - { - title.append(" Chain:"); - title.append(pdbentry[0].getProperty().get("chains")); - } - } - } - return title.toString(); + return getViewerTitle("Chimera", verbose); } /** @@ -319,12 +255,12 @@ public abstract class JalviewChimeraBinding extends } /** - * Close down the Jalview viewer, and (optionally) the associate Chimera + * Close down the Jalview viewer, and (optionally) the associated Chimera * window. */ public void closeViewer(boolean closeChimera) { - ssm.removeStructureViewerListener(this, this.getPdbFile()); + getSsm().removeStructureViewerListener(this, this.getPdbFile()); if (closeChimera) { viewer.exitChimera(); @@ -334,12 +270,6 @@ public abstract class JalviewChimeraBinding extends releaseUIResources(); } - /** - * called by JalviewChimerabinding after closeViewer is called - release any - * resources and references so they can be garbage collected. - */ - protected abstract void releaseUIResources(); - public void colourByChain() { colourBySequence = false; @@ -413,7 +343,7 @@ public abstract class JalviewChimeraBinding extends { // HACK - in Jalview 2.8 this call may not be threadsafe so we catch // every possible exception - StructureMapping[] sm = ssm.getMapping(file); + StructureMapping[] sm = getSsm().getMapping(file); if (sm == null || sm.length == 0) { waiting = true; @@ -475,7 +405,7 @@ public abstract class JalviewChimeraBinding extends String[] atomSpec = new String[files.length]; for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++) { - StructureMapping[] mapping = ssm.getMapping(files[pdbfnum]); + StructureMapping[] mapping = getSsm().getMapping(files[pdbfnum]); // RACE CONDITION - getMapping only returns Jmol loaded filenames once // Jmol callback has completed. if (mapping == null || mapping.length < 1) @@ -483,12 +413,14 @@ public abstract class JalviewChimeraBinding extends throw new Error(MessageManager.getString("error.implementation_error_chimera_getting_data")); } int lastPos = -1; - for (int s = 0; s < sequence[pdbfnum].length; s++) + final int seqCountForPdbFile = getSequence()[pdbfnum].length; + for (int s = 0; s < seqCountForPdbFile; s++) { for (int sp, m = 0; m < mapping.length; m++) { - if (mapping[m].getSequence() == sequence[pdbfnum][s] - && (sp = alignment.findIndex(sequence[pdbfnum][s])) > -1) + final SequenceI theSequence = getSequence()[pdbfnum][s]; + if (mapping[m].getSequence() == theSequence + && (sp = alignment.findIndex(theSequence)) > -1) { if (refStructure == -1) { @@ -507,7 +439,7 @@ public abstract class JalviewChimeraBinding extends continue; } - if (jalview.util.Comparison.isGap(asp.getCharAt(r))) + if (Comparison.isGap(asp.getCharAt(r))) { // no mapping to gaps in sequence continue; @@ -541,7 +473,7 @@ public abstract class JalviewChimeraBinding extends + targetC[pdbfnum]; atomSpec[pdbfnum] = asp.getRNA() != null ? PHOSPHORUS : ALPHACARBON; // move on to next pdb file - s = sequence[pdbfnum].length; + s = seqCountForPdbFile; break; } } @@ -654,10 +586,12 @@ public abstract class JalviewChimeraBinding extends } if (selectioncom.length() > 0) { - // TODO remove debug output - System.out.println("Select regions:\n" + selectioncom.toString()); - System.out - .println("Superimpose command(s):\n" + command.toString()); + if (debug) + { + System.out.println("Select regions:\n" + selectioncom.toString()); + System.out.println("Superimpose command(s):\n" + + command.toString()); + } allComs.append("~display all; chain @CA|P; ribbon " + selectioncom.toString() + ";"+command.toString()); // selcom.append("; ribbons; "); @@ -669,7 +603,10 @@ public abstract class JalviewChimeraBinding extends { selectioncom.setLength(selectioncom.length() - 1); } - System.out.println("Select regions:\n" + selectioncom.toString()); + if (debug) + { + System.out.println("Select regions:\n" + selectioncom.toString()); + } allComs.append("; ~display all; chain @CA|P; ribbon " + selectioncom.toString() + "; focus"); // evalStateCommand("select *; backbone; select "+selcom.toString()+"; cartoons; center "+selcom.toString()); @@ -682,7 +619,7 @@ public abstract class JalviewChimeraBinding extends { if (!viewer.isChimeraLaunched()) { - viewer.launchChimera(csm.getChimeraPaths()); + viewer.launchChimera(StructureManager.getChimeraPaths()); } if (!viewer.isChimeraLaunched()) { @@ -702,7 +639,8 @@ public abstract class JalviewChimeraBinding extends } /** - * Send a command to Chimera, and optionally log any responses. + * Send a command to Chimera, launching it first if necessary, and optionally + * log any responses. * * @param command * @param logResponse @@ -713,28 +651,12 @@ public abstract class JalviewChimeraBinding extends checkLaunched(); if (lastCommand == null || !lastCommand.equals(command)) { -// Thread t = new Thread(new Runnable() -// { -// @Override -// public void run() -// { // trim command or it may never find a match in the replyLog!! lastReply = viewer.sendChimeraCommand(command.trim(), logResponse); if (debug && logResponse) - { - log("Response from command ('" + command + "') was:\n" - + lastReply); - } -// } -// }); - // TODO - use j7/8 thread management -// try -// { -// t.join(); -// } catch (InterruptedException foo) -// { -// } -// ; + { + log("Response from command ('" + command + "') was:\n" + lastReply); + } } viewerCommandHistory(true); lastCommand = command; @@ -752,7 +674,7 @@ public abstract class JalviewChimeraBinding extends { return; } - if (ssm == null) + if (getSsm() == null) { return; } @@ -767,19 +689,41 @@ public abstract class JalviewChimeraBinding extends } AlignmentI alignment = alignmentv.getAlignment(); - for (jalview.structure.StructureMappingcommandSet cpdbbyseq : ChimeraCommands - .getColourBySequenceCommand(ssm, files, sequence, sr, fr, - alignment)) + for (jalview.structure.StructureMappingcommandSet cpdbbyseq : getColourBySequenceCommands( + files, sr, fr, alignment)) { - for (String cbyseq : cpdbbyseq.commands) + for (String command : cpdbbyseq.commands) { - waitForChimera(); - evalStateCommand(cbyseq, false); - waitForChimera(); + executeWhenReady(command); } } } + /** + * @param files + * @param sr + * @param fr + * @param alignment + * @return + */ + protected StructureMappingcommandSet[] getColourBySequenceCommands( + String[] files, SequenceRenderer sr, FeatureRenderer fr, + AlignmentI alignment) + { + return ChimeraCommands.getColourBySequenceCommand(getSsm(), files, + getSequence(), sr, fr, alignment); + } + + /** + * @param command + */ + protected void executeWhenReady(String command) + { + waitForChimera(); + evalStateCommand(command, false); + waitForChimera(); + } + private void waitForChimera() { while (viewer != null && viewer.isBusy()) @@ -791,30 +735,11 @@ public abstract class JalviewChimeraBinding extends } } - public boolean isColourBySequence() - { - return colourBySequence; - } - public void setColourBySequence(boolean colourBySequence) - { - this.colourBySequence = colourBySequence; - } // End StructureListener // ////////////////////////// - public float[][] functionXY(String functionName, int x, int y) - { - return null; - } - - public float[][][] functionXYZ(String functionName, int nx, int ny, int nz) - { - // TODO Auto-generated method stub - return null; - } - public Color getColour(int atomIndex, int pdbResNum, String chain, String pdbfile) { @@ -889,8 +814,8 @@ public abstract class JalviewChimeraBinding extends // // System.arraycopy(mset, 0, modelFileNames, 0, j); // } - return chimmaps.keySet().toArray( - modelFileNames = new String[chimmaps.size()]); + return chimeraMaps.keySet().toArray( + modelFileNames = new String[chimeraMaps.size()]); } /** @@ -913,49 +838,47 @@ public abstract class JalviewChimeraBinding extends public abstract SequenceRenderer getSequenceRenderer( AlignmentViewPanel alignment); - // jmol/ssm only + /** + * Construct and send a command to highlight an atom. + * + * 
+   * Done by generating a command like (to 'highlight' position 44)
+   *   ~select #0:43.C;select #0:44.C
+   * Note this removes the selection from the previous position.
+   *
+ */ public void highlightAtom(int atomIndex, int pdbResNum, String chain, String pdbfile) { - List cms = chimmaps.get(pdbfile); + List cms = chimeraMaps.get(pdbfile); if (cms != null) { - int mdlNum = cms.get(0).getModelNumber(); - - viewerCommandHistory(false); - // viewer.stopListening(); - if (resetLastRes.length() > 0) + StringBuilder sb = new StringBuilder(); + sb.append(" #" + cms.get(0).getModelNumber()); + sb.append(":" + pdbResNum); + if (!chain.equals(" ")) { - eval.setLength(0); - eval.append(resetLastRes.toString() + ";"); + sb.append("." + chain); } + String atomSpec = sb.toString(); - eval.append("display "); // +modelNum - - resetLastRes.setLength(0); - resetLastRes.append("~display "); + StringBuilder command = new StringBuilder(32); + if (lastMousedOverAtomSpec != null) { - eval.append(" #" + (mdlNum)); - resetLastRes.append(" #" + (mdlNum)); + command.append("~show " + lastMousedOverAtomSpec + ";"); } - // complete select string - - eval.append(":" + pdbResNum); - resetLastRes.append(":" + pdbResNum); - if (!chain.equals(" ")) + viewerCommandHistory(false); + command.append("show ").append(atomSpec); + String cmd = command.toString(); + if (cmd.length() > 0) { - eval.append("." + chain); - resetLastRes.append("." + chain); + viewer.sendChimeraCommand(cmd, false); } - - viewer.sendChimeraCommand(eval.toString(), false); viewerCommandHistory(true); - // viewer.startListening(); + this.lastMousedOverAtomSpec = atomSpec; } } - boolean debug = false; - private void log(String message) { System.err.println("## Chimera log: " + message); @@ -1057,7 +980,7 @@ public abstract class JalviewChimeraBinding extends } if (lastMessage == null || !lastMessage.equals(strInfo)) { - ssm.mouseOverStructure(pdbResNum, chainId, pdbfilename); + getSsm().mouseOverStructure(pdbResNum, chainId, pdbfilename); } lastMessage = strInfo; @@ -1182,13 +1105,13 @@ public abstract class JalviewChimeraBinding extends } // deregister the Jmol instance for these structures - we'll add // ourselves again at the end for the current structure set. - ssm.removeStructureViewerListener(this, oldmfn); + getSsm().removeStructureViewerListener(this, oldmfn); } } // register ourselves as a listener and notify the gui that it needs to // update itself. - ssm.addStructureViewerListener(this); + getSsm().addStructureViewerListener(this); if (notifyLoaded) { @@ -1212,20 +1135,17 @@ public abstract class JalviewChimeraBinding extends return; } - String res; int index; Color col; // Chimera expects RBG values in the range 0-1 final double normalise = 255D; viewerCommandHistory(false); // TODO: Switch between nucleotide or aa selection expressions - Enumeration en = ResidueProperties.aa3Hash.keys(); StringBuilder command = new StringBuilder(128); command.append("color white;"); - while (en.hasMoreElements()) + for (String res : ResidueProperties.aa3Hash.keySet()) { - res = en.nextElement().toString(); - index = ((Integer) ResidueProperties.aa3Hash.get(res)).intValue(); + index = ResidueProperties.aa3Hash.get(res).intValue(); if (index > 20) { continue; @@ -1248,24 +1168,6 @@ public abstract class JalviewChimeraBinding extends */ public abstract void refreshGUI(); - public void componentResized(ComponentEvent e) - { - - } - - public void componentMoved(ComponentEvent e) - { - - } - - public void componentShown(ComponentEvent e) - { - } - - public void componentHidden(ComponentEvent e) - { - } - public void setLoadingFromArchive(boolean loadingFromArchive) { this.loadingFromArchive = loadingFromArchive; @@ -1312,154 +1214,69 @@ public abstract class JalviewChimeraBinding extends } /** - * add structures and any known sequence associations * - * @returns the pdb entries added to the current set. + * @param pdbfile + * @return text report of alignment between pdbfile and any associated + * alignment sequences + */ + public String printMapping(String pdbfile) + { + return getSsm().printMapping(pdbfile); + } + + /** + * Ask Chimera to save its session to the given file. Returns true if + * successful, else false. + * + * @param filepath + * @return */ - public synchronized PDBEntry[] addSequenceAndChain(PDBEntry[] pdbe, - SequenceI[][] seq, String[][] chns) + public boolean saveSession(String filepath) { - List v = new ArrayList(); - List rtn = new ArrayList(); - for (int i = 0; i < pdbentry.length; i++) - { - v.add(pdbentry[i]); - } - for (int i = 0; i < pdbe.length; i++) + if (isChimeraRunning()) { - int r = v.indexOf(pdbe[i]); - if (r == -1 || r >= pdbentry.length) + List reply = viewer.sendChimeraCommand("save " + filepath, + true); + if (reply.contains("Session written")) { - rtn.add(new int[] - { v.size(), i }); - v.add(pdbe[i]); + return true; } else { - // just make sure the sequence/chain entries are all up to date - addSequenceAndChain(r, seq[i], chns[i]); + Cache.log + .error("Error saving Chimera session: " + reply.toString()); } } - pdbe = v.toArray(new PDBEntry[v.size()]); - pdbentry = pdbe; - if (rtn.size() > 0) - { - // expand the tied sequence[] and string[] arrays - SequenceI[][] sqs = new SequenceI[pdbentry.length][]; - String[][] sch = new String[pdbentry.length][]; - System.arraycopy(sequence, 0, sqs, 0, sequence.length); - System.arraycopy(chains, 0, sch, 0, this.chains.length); - sequence = sqs; - chains = sch; - pdbe = new PDBEntry[rtn.size()]; - for (int r = 0; r < pdbe.length; r++) - { - int[] stri = (rtn.get(r)); - // record the pdb file as a new addition - pdbe[r] = pdbentry[stri[0]]; - // and add the new sequence/chain entries - addSequenceAndChain(stri[0], seq[stri[1]], chns[stri[1]]); - } - } - else - { - pdbe = null; - } - return pdbe; + return false; } /** - * Adds sequences to the pe'th pdbentry's sequence set. + * Ask Chimera to open a session file. Returns true if successful, else false. + * The filename must have a .py extension for this command to work. * - * @param pe - * @param seq + * @param filepath + * @return */ - public void addSequence(int pe, SequenceI[] seq) + public boolean openSession(String filepath) { - addSequenceAndChain(pe, seq, null); + evalStateCommand("open " + filepath, true); + // todo: test for failure - how? + return true; } - private void addSequenceAndChain(int pe, SequenceI[] seq, String[] tchain) + public boolean isFinishedInit() { - if (pe < 0 || pe >= pdbentry.length) - { - throw new Error(MessageManager.formatMessage( - "error.implementation_error_no_pdbentry_from_index", - new Object[] - { Integer.valueOf(pe).toString() })); - } - final String nullChain = "TheNullChain"; - List s = new ArrayList(); - List c = new ArrayList(); - if (chains == null) - { - chains = new String[pdbentry.length][]; - } - if (sequence[pe] != null) - { - for (int i = 0; i < sequence[pe].length; i++) - { - s.add(sequence[pe][i]); - if (chains[pe] != null) - { - if (i < chains[pe].length) - { - c.add(chains[pe][i]); - } - else - { - c.add(nullChain); - } - } - else - { - if (tchain != null && tchain.length > 0) - { - c.add(nullChain); - } - } - } - } - for (int i = 0; i < seq.length; i++) - { - if (!s.contains(seq[i])) - { - s.add(seq[i]); - if (tchain != null && i < tchain.length) - { - c.add(tchain[i] == null ? nullChain : tchain[i]); - } - } - } - SequenceI[] tmp = s.toArray(new SequenceI[s.size()]); - sequence[pe] = tmp; - if (c.size() > 0) - { - String[] tch = c.toArray(new String[c.size()]); - for (int i = 0; i < tch.length; i++) - { - if (tch[i] == nullChain) - { - tch[i] = null; - } - } - chains[pe] = tch; - } - else - { - chains[pe] = null; - } + return finishedInit; } - /** - * - * @param pdbfile - * @return text report of alignment between pdbfile and any associated - * alignment sequences - */ - public String printMapping(String pdbfile) + public void setFinishedInit(boolean finishedInit) + { + this.finishedInit = finishedInit; + } + + public List getChainNames() { - return ssm.printMapping(pdbfile); + return chainNames; } }