JAL-1761 backbone type parameter for configuring which atoms are used for superpositi...

[jalview.git] / src / jalview / ext / rbvi / chimera / ChimeraXCommands.java

diff --git a/src/jalview/ext/rbvi/chimera/ChimeraXCommands.java b/src/jalview/ext/rbvi/chimera/ChimeraXCommands.java
index 74e7f08..780d292 100644 (file)
--- a/src/jalview/ext/rbvi/chimera/ChimeraXCommands.java
+++ b/src/jalview/ext/rbvi/chimera/ChimeraXCommands.java
@@ -28,6 +28,7 @@ import java.util.List;
 import jalview.structure.AtomSpecModel;
 import jalview.structure.StructureCommand;
 import jalview.structure.StructureCommandI;
+import jalview.structure.StructureCommandsI.AtomSpecType;
 
 /**
  * Routines for generating ChimeraX commands for Jalview/ChimeraX binding
@@ -119,7 +120,7 @@ public class ChimeraXCommands extends ChimeraCommands
           String attributeValue, AtomSpecModel atomSpecModel)
   {
     StringBuilder sb = new StringBuilder(128);
-    sb.append("setattr ").append(getAtomSpec(atomSpecModel, false));
+    sb.append("setattr ").append(getAtomSpec(atomSpecModel, AtomSpecType.RESIDUE_ONLY));
     sb.append(" res ").append(attributeName).append(" '")
             .append(attributeValue).append("'");
     sb.append(" create true");
@@ -153,7 +154,7 @@ public class ChimeraXCommands extends ChimeraCommands
    * @return
    */
   @Override
-  public String getAtomSpec(AtomSpecModel atomSpec, boolean alphaOnly)
+  public String getAtomSpec(AtomSpecModel atomSpec, AtomSpecType specType)
   {
     StringBuilder sb = new StringBuilder(128);
     boolean firstModel = true;
@@ -165,11 +166,14 @@ public class ChimeraXCommands extends ChimeraCommands
       }
       firstModel = false;
       appendModel(sb, model, atomSpec);
-      if (alphaOnly)
+      if (specType == AtomSpecType.ALPHA)
       {
-        // TODO @P if RNA - add nucleotide flag to AtomSpecModel?
         sb.append("@CA");
       }
+      if (specType == AtomSpecType.PHOSPHATE)
+      {
+        sb.append("@P");
+      }
     }
     return sb.toString();
   }
@@ -213,7 +217,7 @@ public class ChimeraXCommands extends ChimeraCommands
 
   @Override
   public List<StructureCommandI> superposeStructures(AtomSpecModel ref,
-          AtomSpecModel spec, boolean isNucleotide)
+          AtomSpecModel spec, AtomSpecType backbone)
   {
     /*
      * Form ChimeraX match command to match spec to ref
@@ -223,8 +227,8 @@ public class ChimeraXCommands extends ChimeraCommands
      * @see https://www.cgl.ucsf.edu/chimerax/docs/user/commands/align.html
      */
     StringBuilder cmd = new StringBuilder();
-    String atomSpec = getAtomSpec(spec, true);
-    String refSpec = getAtomSpec(ref, true);
+    String atomSpec = getAtomSpec(spec, backbone);
+    String refSpec = getAtomSpec(ref, backbone);
     cmd.append("align ").append(atomSpec).append(" toAtoms ")
             .append(refSpec);
 
@@ -232,8 +236,8 @@ public class ChimeraXCommands extends ChimeraCommands
      * show superposed residues as ribbon, others as chain
      */
     cmd.append("; ribbon ");
-    cmd.append(getAtomSpec(spec, false)).append("|");
-    cmd.append(getAtomSpec(ref, false)).append("; view");
+    cmd.append(getAtomSpec(spec, AtomSpecType.RESIDUE_ONLY)).append("|");
+    cmd.append(getAtomSpec(ref, AtomSpecType.RESIDUE_ONLY)).append("; view");
 
     return Arrays.asList(new StructureCommand(cmd.toString()));
   }