/*
* $RCSfile$
* $Author$
* $Date$
* $Revision$
*
* Copyright (C) 2004-2007 Rajarshi Guha <rajarshi@users.sourceforge.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.
*
* 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 USA.
*/
package org.openscience.cdk.qsar.descriptors.molecular;
import org.openscience.cdk.annotations.TestClass;
import org.openscience.cdk.annotations.TestMethod;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
import org.openscience.cdk.qsar.result.DoubleResult;
import org.openscience.cdk.qsar.result.IDescriptorResult;
import java.util.List;
/**
* Zagreb index: the sum of the squares of atom degree over all heavy atoms i.
*
* @author mfe4
* @cdk.created 2004-11-03
* @cdk.module qsarmolecular
* @cdk.githash
* @cdk.set qsar-descriptors
* @cdk.dictref qsar-descriptors:zagrebIndex
*
* @cdk.keyword Zagreb index
* @cdk.keyword descriptor
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.ZagrebIndexDescriptorTest")
public class ZagrebIndexDescriptor implements IMolecularDescriptor {
private static final String[] names = {"Zagreb"};
/**
* Constructor for the ZagrebIndexDescriptor object.
*/
public ZagrebIndexDescriptor() { }
/**
* Gets the specification attribute of the ZagrebIndexDescriptor object.
*
*@return The specification value
*/
@TestMethod("testGetSpecification")
public DescriptorSpecification getSpecification() {
return new DescriptorSpecification(
"http://www.blueobelisk.org/ontologies/chemoinformatics-algorithms/#zagrebIndex",
this.getClass().getName(),
"$Id$",
"The Chemistry Development Kit");
}
/**
* Sets the parameters attribute of the ZagrebIndexDescriptor object.
*
*@param params The new parameters value
*@exception CDKException Description of the Exception
*@see #getParameters
*/
@TestMethod("testSetParameters_arrayObject")
public void setParameters(Object[] params) throws CDKException {
// no parameters for this descriptor
}
/**
* Gets the parameters attribute of the ZagrebIndexDescriptor object.
*
*@return The parameters value
*@see #setParameters
*/
@TestMethod("testGetParameters")
public Object[] getParameters() {
return (null);
// no parameters to return
}
@TestMethod(value="testNamesConsistency")
public String[] getDescriptorNames() {
return names;
}
/**
* Evaluate the Zagreb Index for a molecule.
*
*@param atomContainer AtomContainer
*@return zagreb index
*/
@TestMethod("testCalculate_IAtomContainer")
public DescriptorValue calculate(IAtomContainer atomContainer) {
double zagreb = 0;
for (IAtom atom : atomContainer.atoms()) {
if (atom.getSymbol().equals("H")) continue;
int atomDegree = 0;
List<IAtom> neighbours = atomContainer.getConnectedAtomsList(atom);
for (IAtom neighbour : neighbours) {
if (!neighbour.getSymbol().equals("H")) {
atomDegree += 1;
}
}
zagreb += (atomDegree * atomDegree);
}
return new DescriptorValue(getSpecification(), getParameterNames(), getParameters(),
new DoubleResult(zagreb), getDescriptorNames());
}
/**
* Returns the specific type of the DescriptorResult object.
* <p/>
* The return value from this method really indicates what type of result will
* be obtained from the {@link org.openscience.cdk.qsar.DescriptorValue} object. Note that the same result
* can be achieved by interrogating the {@link org.openscience.cdk.qsar.DescriptorValue} object; this method
* allows you to do the same thing, without actually calculating the descriptor.
*
* @return an object that implements the {@link org.openscience.cdk.qsar.result.IDescriptorResult} interface indicating
* the actual type of values returned by the descriptor in the {@link org.openscience.cdk.qsar.DescriptorValue} object
*/
@TestMethod("testGetDescriptorResultType")
public IDescriptorResult getDescriptorResultType() {
return new DoubleResult(0.0);
}
/**
* Gets the parameterNames attribute of the ZagrebIndexDescriptor object.
*
*@return The parameterNames value
*/
@TestMethod("testGetParameterNames")
public String[] getParameterNames() {
// no param names to return
return (null);
}
/**
* Gets the parameterType attribute of the ZagrebIndexDescriptor object.
*
*@param name Description of the Parameter
*@return The parameterType value
*/
@TestMethod("testGetParameterType_String")
public Object getParameterType(String name) {
return (null);
}
}