Convenience constructors for AtomSignature that take IAtoms rather th…

…an atom indices
cdk · Jun 23, 2010 · 935b5f6 · 935b5f6
1 parent 805103a
commit 935b5f6
Showing 1 changed file with 36 additions and 0 deletions.
diff --git a/src/main/org/openscience/cdk/signature/AtomSignature.java b/src/main/org/openscience/cdk/signature/AtomSignature.java
@@ -95,6 +95,16 @@ public AtomSignature(int atomIndex, IAtomContainer molecule) {
         super.createMaximumHeight(atomIndex, molecule.getAtomCount());
     }
 
+    /**
+     * Create an atom signature for the atom <code>atom</code>.
+     * 
+     * @param atom the atom to make the signature for
+     * @param molecule the molecule to create the signature from
+     */
+    public AtomSignature(IAtom atom, IAtomContainer molecule) {
+        this(molecule.getAtomNumber(atom), molecule);
+    }
+
     /**
      * Create an atom signature starting at <code>atomIndex</code> and with a
      * maximum height of <code>height</code>.
@@ -109,6 +119,18 @@ public AtomSignature(int atomIndex, int height, IAtomContainer molecule) {
         super.create(atomIndex, molecule.getAtomCount(), height);
     }
 
+    /**
+     * Create an atom signature for the atom <code>atom</code> and with a
+     * maximum height of <code>height</code>.
+     * 
+     * @param atomIndex the index of the atom that roots this signature
+     * @param height the maximum height of the signature 
+     * @param molecule the molecule to create the signature from
+     */
+    public AtomSignature(IAtom atom, int height, IAtomContainer molecule) {
+        this(molecule.getAtomNumber(atom), height, molecule);
+    }
+
     /**
      * Create an atom signature starting at <code>atomIndex</code>, with maximum
      * height of <code>height</code>, and using a particular invariant type.
@@ -125,6 +147,20 @@ public AtomSignature(int atomIndex, int height,
         super.create(atomIndex, molecule.getAtomCount(), height);
     }
 
+    /**
+     * Create an atom signature for the atom <code>atom</code>, with maximum
+     * height of <code>height</code>, and using a particular invariant type.
+     * 
+     * @param atomIndex the index of the atom that roots this signature
+     * @param height the maximum height of the signature
+     * @param invariantType the type of invariant (int, string, ...)
+     * @param molecule the molecule to create the signature from
+     */
+    public AtomSignature(IAtom atom, int height, 
+            InvariantType invariantType, IAtomContainer molecule) {
+        this(molecule.getAtomNumber(atom), height, invariantType, molecule);
+    }
+
     @Override /** {@inheritDoc} */
     @TestMethod("getIntLabelTest")
     protected int getIntLabel(int vertexIndex) {