Allowing setting of stereochemistry.

cdk · May 10, 2015 · 4090895 · 4090895
1 parent 5052ad9
commit 4090895
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Showing 2 changed files with 16 additions and 4 deletions.
diff --git a/base/core/src/main/java/org/openscience/cdk/stereo/TetrahedralChirality.java b/base/core/src/main/java/org/openscience/cdk/stereo/TetrahedralChirality.java
@@ -91,6 +91,11 @@ public Stereo getStereo() {
         return stereo;
     }
 
+    /** {@inheritDoc} */
+    @Override public void setStereo(Stereo stereo) {
+        this.stereo = stereo;
+    }
+
     /**
      * Sets a new {@link IChemObjectBuilder}.
      *

diff --git a/base/interfaces/src/main/java/org/openscience/cdk/interfaces/ITetrahedralChirality.java b/base/interfaces/src/main/java/org/openscience/cdk/interfaces/ITetrahedralChirality.java
@@ -43,7 +43,7 @@ public interface ITetrahedralChirality extends IStereoElement {
     /**
      * Enumeration that defines the two possible chiralities for this stereochemistry type.
      */
-    public enum Stereo {
+    enum Stereo {
         CLOCKWISE, ANTI_CLOCKWISE;
 
         /**
@@ -70,21 +70,28 @@ public Stereo invert() {
      *
      * @return an array of four {@link IAtom}s.
      */
-    public IAtom[] getLigands();
+    IAtom[] getLigands();
 
     /**
      * Atom that is the chirality center.
      *
      * @return the chiral {@link IAtom}.
      */
-    public IAtom getChiralAtom();
+    IAtom getChiralAtom();
 
     /**
      * Defines the stereochemistry around the chiral atom. The value depends on the order of ligand atoms.
      *
      * @return the {@link Stereo} for this stereo element.
      */
-    public Stereo getStereo();
+    Stereo getStereo();
+
+    /**
+     * Set the stereochemistry of this tetrahedral centre.
+     * 
+     * @param stereo the new stereo assignment
+     */
+    void setStereo(Stereo stereo);
 
     /**
      * @inheritDoc