Merge branch 'docs/2_8_1_Release' into Release_2_8_1_Branch

[jalview.git] / src / jalview / ext / jmol / JalviewJmolBinding.java

diff --git a/src/jalview/ext/jmol/JalviewJmolBinding.java b/src/jalview/ext/jmol/JalviewJmolBinding.java
index 4ac247c..8ee2296 100644 (file)
--- a/src/jalview/ext/jmol/JalviewJmolBinding.java
+++ b/src/jalview/ext/jmol/JalviewJmolBinding.java
@@ -1,6 +1,6 @@
 /*
- * Jalview - A Sequence Alignment Editor and Viewer (Version 2.8)
- * Copyright (C) 2012 J Procter, AM Waterhouse, LM Lui, J Engelhardt, G Barton, M Clamp, S Searle
+ * Jalview - A Sequence Alignment Editor and Viewer (Version 2.8.1)
+ * Copyright (C) 2014 The Jalview Authors
  * 
  * This file is part of Jalview.
  * 
@@ -14,6 +14,7 @@
  * PURPOSE.  See the GNU General Public License for more details.
  * 
  * You should have received a copy of the GNU General Public License along with Jalview.  If not, see <http://www.gnu.org/licenses/>.
+ * The Jalview Authors are detailed in the 'AUTHORS' file.
  */
 package jalview.ext.jmol;
 
@@ -357,8 +358,21 @@ public abstract class JalviewJmolBinding implements StructureListener,
       return;
     }
     StringBuffer selectioncom = new StringBuffer();
-    
-
+    // In principle - nSeconds specifies the speed of animation for each
+    // superposition - but is seems to behave weirdly, so we don't specify it.
+    String nSeconds = " ";
+    if (files.length > 10)
+    {
+      nSeconds = " 0.00001 ";
+    }
+    else
+    {
+      nSeconds = " " + (2.0 / files.length) + " ";
+      // if (nSeconds).substring(0,5)+" ";
+    }
+    // see JAL-1345 - should really automatically turn off the animation for
+    // large numbers of structures, but Jmol doesn't seem to allow that.
+    nSeconds = " ";
     // union of all aligned positions are collected together.
     for (int a = 0; a < _alignment.length; a++)
     {
@@ -403,8 +417,9 @@ public abstract class JalviewJmolBinding implements StructureListener,
         // RACE CONDITION - getMapping only returns Jmol loaded filenames once
         // Jmol callback has completed.
         if (mapping == null || mapping.length < 1)
-          continue;
-
+        {
+          throw new Error("Implementation error - Jmol seems to be still working on getting its data - report at http://issues.jalview.org/browse/JAL-1016");
+        }
         int lastPos = -1;
         for (int s = 0; s < sequence[pdbfnum].length; s++)
         {
@@ -469,6 +484,13 @@ public abstract class JalviewJmolBinding implements StructureListener,
           }
         }
       }
+      
+      // TODO: consider bailing if nmatched less than 4 because superposition
+      // not
+      // well defined.
+      // TODO: refactor superposable position search (above) from jmol selection
+      // construction (below)
+
       String[] selcom = new String[files.length];
       int nmatched = 0;
       // generate select statements to select regions to superimpose structures
@@ -521,27 +543,27 @@ public abstract class JalviewJmolBinding implements StructureListener,
             molsel.append(chainCd);
             molsel.append("}");
           }
-          selcom[pdbfnum] = molsel.toString();
-          selectioncom.append("((");
-          selectioncom.append(selcom[pdbfnum].substring(1,
-                  selcom[pdbfnum].length() - 1));
-          selectioncom.append(" )& ");
-          selectioncom.append(pdbfnum + 1);
-          selectioncom.append(".1)");
-          if (pdbfnum < files.length - 1)
+          if (molsel.length() > 1)
           {
-            selectioncom.append("|");
+            selcom[pdbfnum] = molsel.toString();
+            selectioncom.append("((");
+            selectioncom.append(selcom[pdbfnum].substring(1,
+                    selcom[pdbfnum].length() - 1));
+            selectioncom.append(" )& ");
+            selectioncom.append(pdbfnum + 1);
+            selectioncom.append(".1)");
+            if (pdbfnum < files.length - 1)
+            {
+              selectioncom.append("|");
+            }
+          } else {
+            selcom[pdbfnum] = null;
           }
         }
       }
-      // TODO: consider bailing if nmatched less than 4 because superposition
-      // not
-      // well defined.
-      // TODO: refactor superposable position search (above) from jmol selection
-      // construction (below)
       for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++)
       {
-        if (pdbfnum == refStructure)
+        if (pdbfnum == refStructure || selcom[pdbfnum]==null || selcom[refStructure]==null)
         {
           continue;
         }
@@ -550,7 +572,7 @@ public abstract class JalviewJmolBinding implements StructureListener,
         command.append(chainNames[pdbfnum]);
         command.append(") against reference (");
         command.append(chainNames[refStructure]);
-        command.append(")\";\ncompare ");
+        command.append(")\";\ncompare "+nSeconds);
         command.append("{");
         command.append(1 + pdbfnum);
         command.append(".1} {");
@@ -565,13 +587,17 @@ public abstract class JalviewJmolBinding implements StructureListener,
         }
         command.append(" ROTATE TRANSLATE;\n");
       }
-      System.out.println("Select regions:\n" + selectioncom.toString());
-      evalStateCommand("select *; cartoons off; backbone; select ("
-              + selectioncom.toString() + "); cartoons; ");
-      // selcom.append("; ribbons; ");
-      System.out.println("Superimpose command(s):\n" + command.toString());
-
-      evalStateCommand(command.toString());
+      if (selectioncom.length() > 0)
+      {
+        System.out.println("Select regions:\n" + selectioncom.toString());
+        evalStateCommand("select *; cartoons off; backbone; select ("
+                + selectioncom.toString() + "); cartoons; ");
+        // selcom.append("; ribbons; ");
+        System.out
+                .println("Superimpose command(s):\n" + command.toString());
+
+        evalStateCommand(command.toString());
+      }
     }
     if (selectioncom.length() > 0)
     {// finally, mark all regions that were superposed.