hash coding API

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>

src/main/org/openscience/cdk/hash/AtomHashGenerator.java

@@ -0,0 +1,44 @@
+/* Copyright (c) 2013. John May <jwmay@users.sf.net>
+ *
+ * Contact: cdk-devel@lists.sourceforge.net
+ *
+ * This program is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ * All we ask is that proper credit is given for our work, which includes
+ * - but is not limited to - adding the above copyright notice to the beginning
+ * of your source code files, and to any copyright notice that you may distribute
+ * with programs based on this work.
+ *
+ * This program is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public License
+ * along with this program; if not, write to the Free Software
+ * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 U
+ */
+package org.openscience.cdk.hash;
+
+import org.openscience.cdk.interfaces.IAtomContainer;
+
+/**
+ * A hash function which generates 64-bit hash codes for the atoms of a
+ * molecule.
+ *
+ * @author John May
+ * @cdk.module interfaces
+ */
+public interface AtomHashGenerator {
+
+    /**
+     * Generate invariant 64-bit hash codes for the atoms of the molecule.
+     *
+     * @param container a molecule
+     * @return atomic hash codes
+     */
+    public long[] generate(IAtomContainer container);
+
+}

src/main/org/openscience/cdk/hash/EnsembleHashGenerator.java

@@ -0,0 +1,47 @@
+/* Copyright (c) 2013. John May <jwmay@users.sf.net>
+ *
+ * Contact: cdk-devel@lists.sourceforge.net
+ *
+ * This program is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ * All we ask is that proper credit is given for our work, which includes
+ * - but is not limited to - adding the above copyright notice to the beginning
+ * of your source code files, and to any copyright notice that you may distribute
+ * with programs based on this work.
+ *
+ * This program is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public License
+ * along with this program; if not, write to the Free Software
+ * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 U
+ */
+package org.openscience.cdk.hash;
+
+import org.openscience.cdk.interfaces.IAtomContainer;
+
+import java.util.Set;
+
+/**
+ * A hash function which generates a single 64-bit hash code for a set of
+ * molecules (ensemble).
+ *
+ * @author John May
+ * @cdk.module interfaces
+ */
+public interface EnsembleHashGenerator {
+
+    /**
+     * Generate invariant 64-bit hash code for an ensemble of molecules.
+     *
+     * @param ensemble an ensemble molecule
+     * @return hash code for the ensemble
+     */
+    public long generate(Set<IAtomContainer> ensemble);
+
+
+}

src/main/org/openscience/cdk/hash/MoleculeHashGenerator.java

@@ -0,0 +1,43 @@
+/* Copyright (c) 2013. John May <jwmay@users.sf.net>
+ *
+ * Contact: cdk-devel@lists.sourceforge.net
+ *
+ * This program is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ * All we ask is that proper credit is given for our work, which includes
+ * - but is not limited to - adding the above copyright notice to the beginning
+ * of your source code files, and to any copyright notice that you may distribute
+ * with programs based on this work.
+ *
+ * This program is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public License
+ * along with this program; if not, write to the Free Software
+ * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 U
+ */
+package org.openscience.cdk.hash;
+
+import org.openscience.cdk.interfaces.IAtomContainer;
+
+/**
+ * A hash function which generates a single 64-bit hash code for a molecule.
+ *
+ * @author John May
+ * @cdk.module interfaces
+ */
+public interface MoleculeHashGenerator {
+
+    /**
+     * Generate invariant 64-bit hash code for a molecule.
+     *
+     * @param container a molecule
+     * @return hash code for the molecule
+     */
+    public long generate(IAtomContainer container);
+
+}