X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;f=src%2Fjalview%2Fext%2Fpymol%2FPymolCommands.java;fp=src%2Fjalview%2Fext%2Fpymol%2FPymolCommands.java;h=53b1ec5b77f525fcb877120d22e112f12258ac05;hb=2107a91322a1988a8a6b724c74f9d244795341e3;hp=e4f9f5f8d27911efec4a26791c70e98e05898071;hpb=cc4e7c2176bfc8c9c50ef2d8dde62f7bd80517db;p=jalview.git

diff --git a/src/jalview/ext/pymol/PymolCommands.java b/src/jalview/ext/pymol/PymolCommands.java
index e4f9f5f..53b1ec5 100644
--- a/src/jalview/ext/pymol/PymolCommands.java
+++ b/src/jalview/ext/pymol/PymolCommands.java
@@ -191,7 +191,7 @@ public class PymolCommands extends StructureCommandsBase
   }
 
   @Override
-  protected StructureCommandI getColourCommand(String atomSpec, Color colour)
+  protected StructureCommandI colourResidues(String atomSpec, Color colour)
   {
     // https://pymolwiki.org/index.php/Color
     return new StructureCommand("color", getColourString(colour), atomSpec);
@@ -233,4 +233,80 @@ public class PymolCommands extends StructureCommandsBase
     return commands;
   }
 
+  /**
+   * Returns a viewer command to set the given atom property value on atoms
+   * specified by the AtomSpecModel, for example
+   * 
+   * <pre>
+   * iterate 4zho//B/12-34,48-55/CA,jv_chain='primary'
+   * </pre>
+   * 
+   * @param attributeName
+   * @param attributeValue
+   * @param atomSpecModel
+   * @return
+   */
+  protected StructureCommandI setAttribute(String attributeName,
+          String attributeValue,
+          AtomSpecModel atomSpecModel)
+  {
+    StringBuilder sb = new StringBuilder(128);
+    sb.append("p.").append(attributeName).append("='")
+            .append(attributeValue).append("'");
+    String atomSpec = getAtomSpec(atomSpecModel, false);
+    return new StructureCommand("iterate", atomSpec, sb.toString());
+  }
+
+  /**
+   * Traverse the map of features/values/models/chains/positions to construct a
+   * list of 'set property' commands (one per distinct feature type and value).
+   * The values are stored in the 'p' dictionary of user-defined properties of
+   * each atom.
+   * <p>
+   * The format of each command is
+   * 
+   * <pre>
+   * <blockquote> iterate atomspec, p.featureName='value' 
+   * e.g. iterate 4zho//A/23,28-29/CA, p.jv_Metal='Fe'
+   * </blockquote>
+   * </pre>
+   * 
+   * @param featureMap
+   * @return
+   */
+  @Override
+  public List<StructureCommandI> setAttributes(
+          Map<String, Map<Object, AtomSpecModel>> featureMap)
+  {
+    List<StructureCommandI> commands = new ArrayList<>();
+    for (String featureType : featureMap.keySet())
+    {
+      String attributeName = makeAttributeName(featureType);
+  
+      /*
+       * todo: clear down existing attributes for this feature?
+       */
+      // commands.add(new StructureCommand("iterate", "all",
+      // "p."+attributeName+"='None'"); //?
+  
+      Map<Object, AtomSpecModel> values = featureMap.get(featureType);
+      for (Object value : values.keySet())
+      {
+        /*
+         * for each distinct value recorded for this feature type,
+         * add a command to set the attribute on the mapped residues
+         * Put values in single quotes, encoding any embedded single quotes
+         */
+        AtomSpecModel atomSpecModel = values.get(value);
+        String featureValue = value.toString();
+        featureValue = featureValue.replaceAll("\\'", "&#39;");
+        StructureCommandI cmd = setAttribute(attributeName, featureValue,
+                atomSpecModel);
+        commands.add(cmd);
+      }
+    }
+  
+    return commands;
+  }
+
 }