X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;f=src%2Fjalview%2Fgui%2FStructureViewer.java;h=ad412b09e5c4037c77e81dca9af6c0c37bdbac79;hb=cb8e52fbbc5f725e3f7f48c672cdddb0690bd978;hp=21b298414c68b6fa80ed655b346ec5d25aafdce0;hpb=4d7f98a6dd54d9863ba449ec79dcd95d25ed863d;p=jalview.git

diff --git a/src/jalview/gui/StructureViewer.java b/src/jalview/gui/StructureViewer.java
index 21b2984..ad412b0 100644
--- a/src/jalview/gui/StructureViewer.java
+++ b/src/jalview/gui/StructureViewer.java
@@ -20,36 +20,82 @@
  */
 package jalview.gui;
 
+import java.util.ArrayList;
+import java.util.HashMap;
+import java.util.LinkedHashMap;
+import java.util.List;
+import java.util.Map;
+import java.util.Map.Entry;
+
 import jalview.api.structures.JalviewStructureDisplayI;
 import jalview.bin.Cache;
+import jalview.bin.Console;
 import jalview.datamodel.PDBEntry;
 import jalview.datamodel.SequenceI;
 import jalview.datamodel.StructureViewerModel;
 import jalview.structure.StructureSelectionManager;
 
-import java.awt.Rectangle;
-import java.util.ArrayList;
-import java.util.List;
-
 /**
- * proxy for handling structure viewers.
- * 
- * this allows new views to be created with the currently configured viewer, the
- * preferred viewer to be set/read and existing views created previously with a
- * particular viewer to be recovered
+ * A proxy for handling structure viewers, that orchestrates adding selected
+ * structures, associated with sequences in Jalview, to an existing viewer, or
+ * opening a new one. Currently supports either Jmol or Chimera as the structure
+ * viewer.
  * 
  * @author jprocter
  */
 public class StructureViewer
 {
+  private static final String UNKNOWN_VIEWER_TYPE = "Unknown structure viewer type ";
+
   StructureSelectionManager ssm;
 
+  /**
+   * decide if new structures are aligned to existing ones
+   */
+  private boolean superposeAdded = true;
+
   public enum ViewerType
   {
-    JMOL, CHIMERA
+    JMOL, CHIMERA, CHIMERAX, PYMOL
   };
 
-  public ViewerType getViewerType()
+  /**
+   * Constructor
+   * 
+   * @param structureSelectionManager
+   */
+  public StructureViewer(StructureSelectionManager structureSelectionManager)
+  {
+    ssm = structureSelectionManager;
+  }
+
+  /**
+   * Factory to create a proxy for modifying existing structure viewer
+   * 
+   */
+  public static StructureViewer reconfigure(
+          JalviewStructureDisplayI display)
+  {
+    StructureViewer sv = new StructureViewer(display.getBinding().getSsm());
+    sv.sview = display;
+    return sv;
+  }
+
+  
+  @Override
+  public String toString()
+  {
+    if (sview != null)
+    {
+      return sview.toString();
+    }
+    return "New View";
+  }
+  /**
+   * 
+   * @return ViewerType for currently configured structure viewer 
+   */
+  public static ViewerType getViewerType()
   {
     String viewType = Cache.getDefault(Preferences.STRUCTURE_DISPLAY,
             ViewerType.JMOL.name());
@@ -61,28 +107,151 @@ public class StructureViewer
     Cache.setProperty(Preferences.STRUCTURE_DISPLAY, type.name());
   }
 
-  public StructureViewer(StructureSelectionManager structureSelectionManager)
-  {
-    ssm = structureSelectionManager;
-  }
-
   /**
    * View multiple PDB entries, each with associated sequences
    * 
    * @param pdbs
-   * @param seqsForPdbs
+   * @param seqs
    * @param ap
    * @return
    */
   public JalviewStructureDisplayI viewStructures(PDBEntry[] pdbs,
-          SequenceI[][] seqsForPdbs, AlignmentPanel ap)
+          SequenceI[] seqs, AlignmentPanel ap)
   {
-    JalviewStructureDisplayI viewer = onlyOnePdb(pdbs, seqsForPdbs, ap);
+    JalviewStructureDisplayI viewer = onlyOnePdb(pdbs, seqs, ap);
     if (viewer != null)
     {
+      /*
+       * user added structure to an existing viewer - all done
+       */
       return viewer;
     }
-    return viewStructures(getViewerType(), pdbs, seqsForPdbs, ap);
+
+    ViewerType viewerType = getViewerType();
+
+    Map<PDBEntry, SequenceI[]> seqsForPdbs = getSequencesForPdbs(pdbs,
+            seqs);
+    PDBEntry[] pdbsForFile = seqsForPdbs.keySet().toArray(
+            new PDBEntry[seqsForPdbs.size()]);
+    SequenceI[][] theSeqs = seqsForPdbs.values().toArray(
+            new SequenceI[seqsForPdbs.size()][]);
+    if (sview != null)
+    {
+      sview.setAlignAddedStructures(superposeAdded);
+      new Thread(new Runnable()
+      {
+        @Override
+        public void run()
+        {
+
+          for (int pdbep = 0; pdbep < pdbsForFile.length; pdbep++)
+          {
+            PDBEntry pdb = pdbsForFile[pdbep];
+            if (!sview.addAlreadyLoadedFile(theSeqs[pdbep], null, ap,
+                    pdb.getId()))
+            {
+              sview.addToExistingViewer(pdb, theSeqs[pdbep], null, ap,
+                      pdb.getId());
+            }
+          }
+
+          sview.updateTitleAndMenus();
+        }
+      }).start();
+      return sview;
+    }
+
+    if (viewerType.equals(ViewerType.JMOL))
+    {
+      sview = new AppJmol(ap, superposeAdded, pdbsForFile, theSeqs);
+    }
+    else if (viewerType.equals(ViewerType.CHIMERA))
+    {
+      sview = new ChimeraViewFrame(pdbsForFile, superposeAdded, theSeqs,
+              ap);
+    }
+    else if (viewerType.equals(ViewerType.CHIMERAX))
+    {
+      sview = new ChimeraXViewFrame(pdbsForFile, superposeAdded, theSeqs,
+              ap);
+    }
+    else if (viewerType.equals(ViewerType.PYMOL))
+    {
+      sview = new PymolViewer(pdbsForFile, superposeAdded, theSeqs, ap);
+    }
+    else
+    {
+      Console.error(UNKNOWN_VIEWER_TYPE + getViewerType().toString());
+    }
+    return sview;
+  }
+
+  /**
+   * Converts the list of selected PDB entries (possibly including duplicates
+   * for multiple chains), and corresponding sequences, into a map of sequences
+   * for each distinct PDB file. Returns null if either argument is null, or
+   * their lengths do not match.
+   * 
+   * @param pdbs
+   * @param seqs
+   * @return
+   */
+  Map<PDBEntry, SequenceI[]> getSequencesForPdbs(PDBEntry[] pdbs,
+          SequenceI[] seqs)
+  {
+    if (pdbs == null || seqs == null || pdbs.length != seqs.length)
+    {
+      return null;
+    }
+
+    /*
+     * we want only one 'representative' PDBEntry per distinct file name
+     * (there may be entries for distinct chains)
+     */
+    Map<String, PDBEntry> pdbsSeen = new HashMap<>();
+
+    /*
+     * LinkedHashMap preserves order of PDB entries (significant if they
+     * will get superimposed to the first structure)
+     */
+    Map<PDBEntry, List<SequenceI>> pdbSeqs = new LinkedHashMap<>();
+    for (int i = 0; i < pdbs.length; i++)
+    {
+      PDBEntry pdb = pdbs[i];
+      SequenceI seq = seqs[i];
+      String pdbFile = pdb.getFile();
+      if (pdbFile == null || pdbFile.length() == 0)
+      {
+        pdbFile = pdb.getId();
+      }
+      if (!pdbsSeen.containsKey(pdbFile))
+      {
+        pdbsSeen.put(pdbFile, pdb);
+        pdbSeqs.put(pdb, new ArrayList<SequenceI>());
+      }
+      else
+      {
+        pdb = pdbsSeen.get(pdbFile);
+      }
+      List<SequenceI> seqsForPdb = pdbSeqs.get(pdb);
+      if (!seqsForPdb.contains(seq))
+      {
+        seqsForPdb.add(seq);
+      }
+    }
+
+    /*
+     * convert to Map<PDBEntry, SequenceI[]>
+     */
+    Map<PDBEntry, SequenceI[]> result = new LinkedHashMap<>();
+    for (Entry<PDBEntry, List<SequenceI>> entry : pdbSeqs.entrySet())
+    {
+      List<SequenceI> theSeqs = entry.getValue();
+      result.put(entry.getKey(),
+              theSeqs.toArray(new SequenceI[theSeqs.size()]));
+    }
+
+    return result;
   }
 
   /**
@@ -98,9 +267,9 @@ public class StructureViewer
    * @return
    */
   private JalviewStructureDisplayI onlyOnePdb(PDBEntry[] pdbs,
-          SequenceI[][] seqsForPdbs, AlignmentPanel ap)
+          SequenceI[] seqsForPdbs, AlignmentPanel ap)
   {
-    List<SequenceI> seqs = new ArrayList<SequenceI>();
+    List<SequenceI> seqs = new ArrayList<>();
     if (pdbs == null || pdbs.length == 0)
     {
       return null;
@@ -114,49 +283,34 @@ public class StructureViewer
       {
         return null;
       }
-      SequenceI[] pdbseqs = seqsForPdbs[i++];
-      if (pdbseqs != null)
+      SequenceI pdbseq = seqsForPdbs[i++];
+      if (pdbseq != null)
       {
-        for (SequenceI sq : pdbseqs)
-        {
-          seqs.add(sq);
-        }
+        seqs.add(pdbseq);
       }
     }
-    return viewStructures(pdbs[0],
-            seqs.toArray(new SequenceI[seqs.size()]), ap);
+    return viewStructures(pdbs[0], seqs.toArray(new SequenceI[seqs.size()]),
+            ap);
   }
 
+  JalviewStructureDisplayI sview = null;
+
   public JalviewStructureDisplayI viewStructures(PDBEntry pdb,
           SequenceI[] seqsForPdb, AlignmentPanel ap)
   {
-    return viewStructures(getViewerType(), pdb, seqsForPdb, ap);
-  }
-
-  protected JalviewStructureDisplayI viewStructures(ViewerType viewerType,
-          PDBEntry[] pdbs, SequenceI[][] seqsForPdbs, AlignmentPanel ap)
-  {
-    JalviewStructureDisplayI sview = null;
-    if (viewerType.equals(ViewerType.JMOL))
+    if (sview != null)
     {
-      sview = new AppJmol(ap, pdbs, ap.av.collateForPDB(pdbs));
-    }
-    else if (viewerType.equals(ViewerType.CHIMERA))
-    {
-      sview = new ChimeraViewFrame(pdbs, ap.av.collateForPDB(pdbs), ap);
-    }
-    else
-    {
-      Cache.log.error("Unknown structure viewer type "
-              + getViewerType().toString());
+      sview.setAlignAddedStructures(superposeAdded);
+      String pdbId = pdb.getId();
+      if (!sview.addAlreadyLoadedFile(seqsForPdb, null, ap, pdbId))
+      {
+        sview.addToExistingViewer(pdb, seqsForPdb, null, ap, pdbId);
+      }
+      sview.updateTitleAndMenus();
+      sview.raiseViewer();
+      return sview;
     }
-    return sview;
-  }
-
-  protected JalviewStructureDisplayI viewStructures(ViewerType viewerType,
-          PDBEntry pdb, SequenceI[] seqsForPdb, AlignmentPanel ap)
-  {
-    JalviewStructureDisplayI sview = null;
+    ViewerType viewerType = getViewerType();
     if (viewerType.equals(ViewerType.JMOL))
     {
       sview = new AppJmol(pdb, seqsForPdb, null, ap);
@@ -165,52 +319,95 @@ public class StructureViewer
     {
       sview = new ChimeraViewFrame(pdb, seqsForPdb, null, ap);
     }
+    else if (viewerType.equals(ViewerType.CHIMERAX))
+    {
+      sview = new ChimeraXViewFrame(pdb, seqsForPdb, null, ap);
+    }
+    else if (viewerType.equals(ViewerType.PYMOL))
+    {
+      sview = new PymolViewer(pdb, seqsForPdb, null, ap);
+    }
     else
     {
-      Cache.log.error("Unknown structure viewer type "
-              + getViewerType().toString());
+      Console.error(UNKNOWN_VIEWER_TYPE + getViewerType().toString());
     }
     return sview;
   }
 
   /**
-   * Create a new panel controlling a structure viewer.
+   * Creates a new panel controlling a structure viewer
    * 
    * @param type
-   * @param pdbf
-   * @param id
-   * @param sq
    * @param alignPanel
    * @param viewerData
-   * @param fileloc
-   * @param rect
+   * @param sessionFile
    * @param vid
    * @return
    */
-  public JalviewStructureDisplayI createView(ViewerType type,
-          String[] pdbf, String[] id, SequenceI[][] sq,
+  public static JalviewStructureDisplayI createView(ViewerType type,
           AlignmentPanel alignPanel, StructureViewerModel viewerData,
-          String fileloc, Rectangle rect, String vid)
+          String sessionFile, String vid)
   {
-    final boolean useinViewerSuperpos = viewerData.isAlignWithPanel();
-    final boolean usetoColourbyseq = viewerData.isColourWithAlignPanel();
-    final boolean viewerColouring = viewerData.isColourByViewer();
-
-    JalviewStructureDisplayI sview = null;
+    JalviewStructureDisplayI viewer = null;
     switch (type)
     {
     case JMOL:
-      sview = new AppJmol(pdbf, id, sq, alignPanel, usetoColourbyseq,
-              useinViewerSuperpos, viewerColouring, fileloc, rect, vid);
+      viewer = new AppJmol(viewerData, alignPanel, sessionFile, vid);
+      // todo or construct and then openSession(sessionFile)?
       break;
     case CHIMERA:
-      Cache.log.error("Unsupported structure viewer type "
-              + type.toString());
+      viewer = new ChimeraViewFrame(viewerData, alignPanel, sessionFile,
+              vid);
+      break;
+    case CHIMERAX:
+      viewer = new ChimeraXViewFrame(viewerData, alignPanel, sessionFile,
+              vid);
+      break;
+    case PYMOL:
+      viewer = new PymolViewer(viewerData, alignPanel, sessionFile, vid);
       break;
     default:
-      Cache.log.error("Unknown structure viewer type " + type.toString());
+      Console.error(UNKNOWN_VIEWER_TYPE + type.toString());
     }
-    return sview;
+    return viewer;
+  }
+
+
+  public boolean isBusy()
+  {
+    if (sview != null)
+    {
+      if (!sview.hasMapping())
+      {
+        return true;
+      }
+    }
+    return false;
+  }
+
+  /**
+   * 
+   * @param pDBid
+   * @return true if view is already showing PDBid
+   */
+  public boolean hasPdbId(String pDBid)
+  {
+    if (sview == null)
+    {
+      return false;
+    }
+
+    return sview.getBinding().hasPdbId(pDBid);
+  }
+
+  public boolean isVisible()
+  {
+    return sview != null && sview.isVisible();
+  }
+
+  public void setSuperpose(boolean alignAddedStructures)
+  {
+    superposeAdded = alignAddedStructures;
   }
 
 }