JAL-3551
authorJim Procter <j.procter@dundee.ac.uk>
Mon, 14 Feb 2022 22:58:01 +0000 (22:58 +0000)
committerJim Procter <j.procter@dundee.ac.uk>
Mon, 14 Feb 2022 22:58:01 +0000 (22:58 +0000)
src/jalview/ext/pymol/PymolCommands.java

index 36957f5..652682a 100644 (file)
@@ -110,10 +110,11 @@ public class PymolCommands extends StructureCommandsBase
   {
     // https://pymolwiki.org/index.php/Super
     List<StructureCommandI> commands = new ArrayList<>();
-    String refAtomsAlphaOnly = getAtomSpec(refAtoms, true);
-    String atomSpec2AlphaOnly = getAtomSpec(atomSpec, true);
-    commands.add(new StructureCommand("super", refAtomsAlphaOnly,
-            atomSpec2AlphaOnly));
+    String refAtomsAlphaOnly = "("+getAtomSpec(refAtoms, true)+" and (altloc '' or altloc 'a'))";
+    String atomSpec2AlphaOnly = "("+getAtomSpec(atomSpec, true)+" and (altloc '' or altloc 'a'))";
+    // pair_fit mobile -> reference
+    commands.add(new StructureCommand("pair_fit", 
+            atomSpec2AlphaOnly, refAtomsAlphaOnly));
 
     /*
      * and show superposed residues as cartoon