X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;f=src%2Fjalview%2Fstructures%2Fmodels%2FAAStructureBindingModel.java;h=7d9674ea1c6220cabdec94cd6951908408324264;hb=a7169b1c72607f3c9357195b4999869650a2a891;hp=336c6f84d1a1e9529a6715c1d93ba4298bae2cf6;hpb=0b6e9403e96ee9f0d41211b2f90130ff850c4e98;p=jalview.git

diff --git a/src/jalview/structures/models/AAStructureBindingModel.java b/src/jalview/structures/models/AAStructureBindingModel.java
index 336c6f8..7d9674e 100644
--- a/src/jalview/structures/models/AAStructureBindingModel.java
+++ b/src/jalview/structures/models/AAStructureBindingModel.java
@@ -20,8 +20,6 @@
  */
 package jalview.structures.models;
 
-import java.util.Locale;
-
 import java.awt.Color;
 import java.io.File;
 import java.io.IOException;
@@ -31,6 +29,7 @@ import java.util.BitSet;
 import java.util.HashMap;
 import java.util.LinkedHashMap;
 import java.util.List;
+import java.util.Locale;
 import java.util.Map;
 
 import javax.swing.SwingUtilities;
@@ -43,6 +42,7 @@ import jalview.api.StructureSelectionManagerProvider;
 import jalview.api.structures.JalviewStructureDisplayI;
 import jalview.bin.Console;
 import jalview.datamodel.AlignmentI;
+import jalview.datamodel.ColumnSelection;
 import jalview.datamodel.HiddenColumns;
 import jalview.datamodel.MappedFeatures;
 import jalview.datamodel.PDBEntry;
@@ -61,6 +61,7 @@ import jalview.structure.AtomSpec;
 import jalview.structure.AtomSpecModel;
 import jalview.structure.StructureCommandI;
 import jalview.structure.StructureCommandsI;
+import jalview.structure.StructureCommandsI.AtomSpecType;
 import jalview.structure.StructureListener;
 import jalview.structure.StructureMapping;
 import jalview.structure.StructureSelectionManager;
@@ -69,9 +70,9 @@ import jalview.util.MessageManager;
 
 /**
  * 
- * A base class to hold common function for 3D structure model binding.
- * Initial version created by refactoring JMol and Chimera binding models, but
- * other structure viewers could in principle be accommodated in future.
+ * A base class to hold common function for 3D structure model binding. Initial
+ * version created by refactoring JMol and Chimera binding models, but other
+ * structure viewers could in principle be accommodated in future.
  * 
  * @author gmcarstairs
  *
@@ -590,7 +591,6 @@ public abstract class AAStructureBindingModel
       }
     }
   }
-  
 
   @Override
   public abstract void highlightAtoms(List<AtomSpec> atoms);
@@ -871,21 +871,39 @@ public abstract class AAStructureBindingModel
     {
       AlignmentI alignment = view.getAlignment();
       HiddenColumns hiddenCols = alignment.getHiddenColumns();
-
       /*
        * 'matched' bit i will be set for visible alignment columns i where
        * all sequences have a residue with a mapping to their PDB structure
        */
-      BitSet matched = new BitSet();
       final int width = alignment.getWidth();
-      for (int m = 0; m < width; m++)
+      BitSet matched = new BitSet();
+      ColumnSelection cs = view.getAlignViewport().getColumnSelection();
+      // restrict to active column selection, if there is one
+      if (cs != null && cs.hasSelectedColumns()
+              && cs.getSelected().size() >= 4)
       {
-        if (hiddenCols == null || hiddenCols.isVisible(m))
+        for (int s : cs.getSelected())
         {
-          matched.set(m);
+          if (hiddenCols == null)
+          {
+            matched.set(s);
+          }
+          else
+          {
+            matched.set(hiddenCols.visibleToAbsoluteColumn(s));
+          }
+        }
+      }
+      else
+      {
+        for (int m = 0; m < width; m++)
+        {
+          if (hiddenCols == null || hiddenCols.isVisible(m))
+          {
+            matched.set(m);
+          }
         }
       }
-
       AAStructureBindingModel.SuperposeData[] structures = new AAStructureBindingModel.SuperposeData[files.length];
       for (int f = 0; f < files.length; f++)
       {
@@ -924,8 +942,12 @@ public abstract class AAStructureBindingModel
        */
       // todo better way to ensure synchronous than setting getReply true!!
       executeCommands(commandGenerator.showBackbone(), true, null);
-      
-      boolean isNucleotide = structures[refStructure].isRna;
+
+      AtomSpecType backbone = structures[refStructure].isRna
+              ? AtomSpecType.PHOSPHATE
+              : AtomSpecType.ALPHA;
+      List<AtomSpecModel> models = new ArrayList<AtomSpecModel>();
+      models.add(refAtoms);
       /*
        * superpose each (other) structure to the reference in turn
        */
@@ -935,20 +957,27 @@ public abstract class AAStructureBindingModel
         {
           AtomSpecModel atomSpec = getAtomSpec(structures[i], matched);
           List<StructureCommandI> commands = commandGenerator
-                  .superposeStructures(refAtoms, atomSpec,isNucleotide);
+                  .superposeStructures(refAtoms, atomSpec, backbone);
           List<String> replies = executeCommands(commands, true, null);
           for (String reply : replies)
           {
             // return this error (Chimera only) to the user
-            if (reply.toLowerCase(Locale.ROOT).contains("unequal numbers of atoms"))
+            if (reply.toLowerCase(Locale.ROOT)
+                    .contains("unequal numbers of atoms"))
             {
               error += "; " + reply;
             }
           }
+          models.add(atomSpec);
         }
       }
+      List<StructureCommandI> finalView = commandGenerator
+              .centerViewOn(models);
+      if (finalView != null && finalView.size() > 0)
+      {
+        executeCommands(finalView, false, "Centered on Superposition");
+      }
     }
-
     return error;
   }
 
@@ -1277,6 +1306,12 @@ public abstract class AAStructureBindingModel
   @Override
   public void updateColours(Object source)
   {
+    if (getViewer() == null)
+    {
+      // can happen if a viewer was not instantiated or cleaned up and is still
+      // registered - mostly during tests
+      return;
+    }
     AlignmentViewPanel ap = (AlignmentViewPanel) source;
     // ignore events from panels not used to colour this view
     if (!getViewer().isUsedForColourBy(ap))